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[[[3,3’‐[(3,3’‐ジメトキシ‐1,1’‐ビフェニル‐4,4’‐ジイル)ビス(アゾ)]ビス(5‐アミノ‐4‐ヒドロキシ‐2,7‐ナフタレンジスルホン酸)二銅(II)四ナトリウム(別名CIダイレクトブルー218)

Direct Blue 218

HCID 34237
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
28407-37-6
標準SMILES
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])cc(N)c6c5O)c(O)c4)cc3O)c(O)c12.[Cu].[Cu].[Na+].[Na+].[Na+].[Na+]
InChIKey
UIECJCJNZREJPJ-UHFFFAOYSA-J
分子式
C32H20Cu2N6Na4O16S4
平均分子量
1,091.9 g/mol
単同位体質量
1,089.800135

概要

C.I. Direct Blue 218 can cause cancer according to The National Toxicology Program.

名称と識別子

優先名称
Direct Blue 218
IUPAC
tetrasodium;5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;copper
現地名
[[[3,3’‐[(3,3’‐ジメトキシ‐1,1’‐ビフェニル‐4,4’‐ジイル)ビス(アゾ)]ビス(5‐アミノ‐4‐ヒドロキシ‐2,7‐ナフタレンジスルホン酸)二銅(II)四ナトリウム(別名CIダイレクトブルー218)
英語名
tetrasodium [mu-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxynaphthalene-2,7-disulphonato]](8-)]]dicuprate(4-)
分子式
C32H16Cu2N6NaO16S4(-3)
分子量
1018.83

名称と別名

DIRECT BLUE 21828407-37-6Fastusol Blue 9GLPSolantine Blue 10GLPontamine Bond Blue BAmanil Supra Blue 9GLCI Direct Blue 218Pontamine Fast Blue 7GLNRR3V5FL20NCCRIS 6142C.I. 24401HSDB 4223
名称をさらに表示
[[[3,3’‐[(3,3’‐ジメトキシ‐1,1’‐ビフェニル‐4,4’‐ジイル)ビス(アゾ)]ビス(5‐アミノ‐4‐ヒドロキシ‐2,7‐ナフタレンジスルホン酸)二銅(II)四ナトリウム(別名CIダイレクトブルー218)3,3’‐[(3,3’‐ジメトキシ‐1,1’‐ビフェニル‐4,4’‐ジイル)ビス(アゾ)]ビス(5‐アミノ‐4‐ヒドロキシ‐2,7‐ナフタレンジスルホン酸)二銅(II)四ナトリウム(別名CIダイレクトブルー218)ダイレクトブルー2185,5'‐ジアミノ‐4,4'‐ジヒドロキシ‐3,3'‐(3,3'‐ジメトキシ‐4,4'‐ビフェニリレンジアゾ)ジ‐2,7‐ナフタレンジスルホン酸=四ナトリウム塩と〔8‐アミノ‐2‐〔4'‐(8‐アミノ‐1‐ヒドロキシ‐3,6‐ジスルホ‐2‐ナフチルアゾ)‐3'‐メトキシ‐3‐ヒドロキシ‐4‐ビフェニリルアゾ〕‐3,6‐ジスルホ‐1‐ナフトラト‐(O,O')(2‐)〕銅(II)酸四ナトリウムとΜ‐〔8,8'‐ジアミノ‐2,2'‐(3,3'‐ジヒドロキシ‐4,4'‐ビフェニリレンジアゾ)‐3,3',6,6'‐テトラスルホジ‐1‐ナフトラト‐(O,O',O”,O”')(4‐)〕二銅(II)酸四ナトリウムの混合物C.I. Direct Blue 218Direct blue 218 (C.I. 24401)

物性

構造計算による物性

極性表面積
445 Ų
水素結合供与体数
6
水素結合受容体数
22
回転可能結合数
1
重原子数
64
形式電荷
0
複雑度
1,810

実験および物理化学的性質

Chemical ClassesDyes -> Benzidine Dyes
Solubility10 to 50 mg/mL at 63 °F (NTP, 1992)
Physical Description · 3 件

C.i. direct blue 218 is a deep purple to dark blue amorphous powder. (NTP, 1992)

Dry Powder; Liquid

Deep purple to dark blue solid; [CAMEO]

物理化学的性質

沸点
1560 ℃[at · 1560℃[at 101 325 Pa]
比重(密度)
2.8 · 2.8[at 20℃]
蒸気圧
0 Pa · 0Pa at 25℃
溶解性
DMSO (Sparingly), Methanol (Slightly), Water (Sparingly)
外見
Solid
色
Very Dark Blue to Black
水溶解度
10 g/L · 10g/L at 17℃
LogP
-0.77 at · -0.77 at 25℃
EPAの化学物質情報
218 · C.I. Direct Blue 218 (28407-37-6)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3.3% (4 of 121) of reports.

Danger

H350 (86.8%): May cause cancer [Danger Carcinogenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 121 reports by companies from 6 notifications to the ECHA C&L Inventory.

Danger

危険有害性情報

Regulatory Information · 5 件

Chemical: Cuprate(4-), [.mu.-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato]](8-)]]di-, tetrasodium

Hazard Traits - Carcinogenicity

Cuprate(4-), [.mu.-[[3,3'-[[3,3'-di(hydroxy-.kappa.O)[1,1'-biphenyl]-4,4'-diyl]bis(2,1-diazenediyl-.kappa.N1)]bis[5-amino-4-(hydroxy-.kappa.O)-2,7-naphthalenedisulfonato]](8-)]]di-, sodium (1:4) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cuprate(4-), [.mu.-[[3,3'-[[3,3'-di(hydroxy-.kappa.O)[1,1'-biphenyl]-4,4'-diyl]bis(2,1-diazenediyl-.kappa.N1)]bis[5-amino-4-(hydroxy-.kappa.O)-2,7-naphthalenedisulfonato]](8-)]]di-, sodium (1:4) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: Tetrasodium [μ-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxynaphthalene-2,7-disulphonato]](8-)]]dicuprate(4-) (EC: 249-008-8)

Cuprate(4-), [.mu.-[[3,3'-[[3,3'-di(hydroxy-.kappa.O)[1,1'-biphenyl]-4,4'-diyl]bis(azo-.kappa.N1)]bis[5-amino-4-(hydroxy-.kappa.O)-2,7-naphthalenedisulfonato]](8-)]]di-, tetrasodium: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - Cuprate(4-), [.mu.-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato]](8-)]]di-, tetrasodium: Environment tier I assessment

化学と産業

用途と製造

Uses · 3 件

Used as dye for cellulose, acetate, nylon, silk, wool, tissue, fine papers, and textile goods with a urea-formaldehyde finish; [HSDB]

Pulp and Paper Processing [Category: Industry]

DYE FOR CELLULOSE, ACETATE, NYLON, SILK, WOOL, TISSUE, & FINE PAPERS, FOR TEXTILE GOODS WITH A UREA-FORMALDEHYDE FINISH

U.S. Production · 4 件

2023: <75,000 lb

(1977) 4.03X10+8 GRAMS (SALES)

(1979) 3.54X10+8 GRAMS

(1985) 3.33X10+8 g

Consumer UsesDye
Industry UsesDye
Methods of Manufacturing · 2 件

CONDENSATION OF TETRAZOTIZED O-DIANISIDINE WITH 8-AMINO-1-N APHTHOL-3,6-DISULFONIC ACID UNDER ALKALINE CONDITIONS, FOLLOWED BY CONVERSION INTO THE COPPER COMPLEX

Direct Blue 218 is produced by coupling o-dianisidine to two moles of H acid, 4-amino-5-hydroxy-2,7-naphthalene disulfonic acid under alkaline pH conditions followed by metallizing and elimination of methyl groups from the methoxides (R6 and R7) to form the copper complex

General Manufacturing Information · 2 件

Synthetic Dye and Pigment Manufacturing

Cuprate(4-), [.mu.-[[3,3'-[[3,3'-di(hydroxy-.kappa.O)[1,1'-biphenyl]-4,4'-diyl]bis(2,1-diazenediyl-.kappa.N1)]bis[5-amino-4-(hydroxy-.kappa.O)-2,7-naphthalenedisulfonato]](8-)]]di-, sodium (1:4): ACTIVE

応用分野

一般的な説明Deep purple to dark blue amorphous powder.

調製方法

製造方法3,3′-Dimethoxylbenzidine double nitriding, in alkaline conditions and 4-Amino-5-hydroxynaphthalene-2,7-disulfonic acid(2 Moore) coupling, and then will product into copper complex.

関連反応

0 件
反応記録を作成

現在のフィルター条件では反応記録がありません。

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
C.I.Direct Blue 218:C.I.24401
Direct Blue 218 (Technical Grade)
[3,3'-[(3,3'-Dihydroxy-1,1'-biphenyl-4,4'-diyl)bis(azo)bis(5-amino-2,7-naphthalenedisulfonato-(O4,O3)]]dicopper, tetrasodium salt
Cuprate, [μ-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato]]]]di-, tetrasodium
Tetrasodium [μ-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis [5-amino-4-hydroxynaphthalene-2,7-disulphonato]](8-)]]dicuprate
Tetrasodium [μ-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxynaphthalene-2,7-disulphonato]](8-)]]dicuprate(4-)
tetrasodium [mu-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxynaphthalene-2,7-disulphonato]](8-)]]dicuprate(4-)
Cuprate(4-) [μ-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato]](8-)]]di-, tetrasodium
NCI C60877EINECS 249-008-8(3,3'-((3,3'-Dihydroxy-1,1'-biphenyl-4,4'-diyl)bis(azo)bis(5-amino-2,7-naphthalenedisulfonato-(O4,O3)))dicopper, tetrasodium saltCopper, (mu-((tetrahydrogen 3,3'-((3,3'-dihydroxy-4,4'-biphenylene)bis(azo))bis(5-amino-4-hydroxy-2,7-naphthalenedisulfonato))(4-)))di-, tetrasodium saltCuprate(4-) (mu-((3,3'-((3,3'-dihydroxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(5-amino-4-hydroxy-2,7-naphthalenedisulfonato))(8-)))di-, tetrasodiumCuprate(4-), (mu-((3,3'-((3,3'-di(hydroxy-kappaO)(1,1'-biphenyl)-4,4'-diyl)bis(2,1-diazenediyl-kappaN1))bis(5-amino-4-(hydroxy-kappaO)-2,7-naphthalenedisulfonato))(8-)))di-, sodium (1:4)Cuprate(4-), (mu-((3,3'-((3,3'-di(hydroxy-kappaO)(1,1'-biphenyl)-4,4'-diyl)bis(azo-kappaN1))bis(5-amino-4-(hydroxy-kappaO)-2,7-naphthalenedisulfonato))(8-)))di-, tetrasodiumCuprate(4-), (mu-((3,3'-((3,3'-dihydroxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(5-amino-4-hydroxy-2,7-naphthalenedisulfonato))(8-)))di-, tetrasodium

データベース識別子

CAS
28407-37-6
PubChem CID
34237
EC Number
249-008-8
Fire Hazards
Flash point data for this chemical are not available, however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound may cause skin sensitization.
Hazards Summary · 1 件

One of the azo dyes metabolized to o-dianisidine--reasonably anticipated to be a human carcinogen; [NTP] May cause skin sensitization; [CAMEO] No results for the search: ((Direct Blue 218) OR 28407-37-6[EC/RN Number]) AND Dermatitis, Allergic Contact[Mesh]; [PubMed]

Reactive GroupAzo, Diazo, Azido, Hydrazine, and Azide Compounds
Special Reports · 1 件

Toxicology & Carcinogenesis Studies of C.I. Direct Blue 218 in F344/N Rats and B6C3F1 Mice (Feed Studies) Technical Report Series No. 430 (1994) NIH Publication No. 94-3161 U.S. Department of Health and Human Services, National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC 27709

Reactivity AlertsExplosive
Reactivity Profile · 1 件

C.I. DIRECT BLUE 218 is a diazo compound. Azo, diazo, azido compounds can detonate. The nitro groups would facilitate rapid decomposition. This applies in particular to organic azides that have been sensitized by the addition of metal salts or strong acids. Toxic gases are formed by mixing materials of this class with acids, aldehydes, amides, carbamates, cyanides, inorganic fluorides, halogenated organics, isocyanates, ketones, metals, nitrides, peroxides, phenols, epoxides, acyl halides, and strong oxidizing or reducing agents. Flammable gases are formed by mixing materials in this group with alkali metals. Explosive combination can occur with strong oxidizing agents, metal salts, peroxides, and sulfides.

Air and Water ReactionsWater soluble. Azo dyes can be explosive when suspended in air at specific concentrations.
Hazard Classes and Categories · 3 件

Carc. 1A (86.8%)

Carcinogenicity - category 1B

Acute toxicity (Oral) - Category 5

安全と保護具

Fire FightingFires involving this chemical should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Adverse EffectsIARC Carcinogen - Class 3: Chemicals are not classifiable by the International Agency for Research on Cancer.
Ongoing Test Status · 1 件

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=28407-37-6]

TSCA Test Submissions · 5 件

C.I. direct blue 218 (CAS # 28407-37-6) was evaluated for acute dermal toxicity. The test substance was applied to the clipped backs of New Zealand white rabbits (1/sex abraded; 1/sex intact) at a dose level of 2.0 g/kg of body weight. The test site was covered for 24-hours. Diarrhea, bloated abdomen and few feces was noted in animal #1; and lethargy in animal #2. All other animals appeared normal. Necropsy findings concluded that all animals appeared normal. No mortality occurred and the dermal LD50 was determined to be greater than 2.0 g/kg b.w.

C.I. direct blue 218 (CAS # 28407-37-6) was evaluated for acute inhalation toxicity. The test substance was administered by a direct dust-feed system to Holtzman Sprague-Dawley rats (5/sex) at a concentration of 11.71 mg/l for 4-hours. No mortality occurred. No clinical signs occurred during exposure or the 14-day observation period. Body weights of males were normal, but 2 females exhibited slight depressed weight gain. Necropsy findings found macroscopic lesions in the lungs of all animals. These findings included hemorrhagic spots and foci, a purplish discoloration and rough texture of lobes or portions of lobes, and nodular masses or growths with a shrunken appearance. These findings were not considered treatment-related because it was concluded that these findings were typical of chronic murine pneumonia complex.

C.I. direct blue 218 (CAS # 28407-37-6) was evaluated for eye irritation. The test substance was instilled in the lower conjunctival sac of one eye of each of 6 New Zealand white rabbits at a dosage of 0.1 ml (liquid) or 0.1 g (solid). The lids were held closed for 1-second for even distribution of the test substance. The test substance was determined to be moderately irritating. No further information was submitted.

C.I. direct blue 218 (CAS # 28407-37-6) was evaluated for primary dermal irritation. The test substance was applied to the clipped back and sides (one-side was abraded) to 6 New Zealand white rabbits at a dosage of 0.5 ml (liquid) or 0.5 g (solid) and covered for 24-hours. The test substance was determined to be non-irritating. No further information was submitted.

For more TSCA Test Submissions (Complete) data for DIRECT BLUE 218 (12 total), please visit the HSDB record page.

Carcinogen Classification · 6 件

CI Direct Blue 218

Group 2B: Possibly carcinogenic to humans

Volume 129: (2022) Gentian Violet, Leucogentian Violet, Malachite Green, Leucomalachite Green, and CI Direct Blue 218

2022 online

2021

C.I. Direct Blue 218

Non-Human Toxicity Excerpts · 3 件

Direct Blue 218 was evaluated for the induction of sex-linked recessive lethal mutations in Drosophila melanogaster by the National Toxicology Program. Canton-S wild-type males were treated with concentrations of Direct Blue 218 that result in approximately 30% mortality. Following treatment, males were mated individually to 3 harems of Basc virgin females to produce 3 broods for analysis. The concentrations of Direct Blue 218 tested by injection (1000 ppm) or feeding (10,000 ppm) were negative in this assay.

Under the conditions of these 2 yr feed studies, there was some evidence of carcinogenic activity of C.I. Direct Blue 218 in male F344/N rats based on the occurrence of pharyngeal neoplasms. Squamous cell neoplasms of the forestomach may have been chemical related. There was no evidence of carcinogenic activity of C.I. Direct Blue 218 in female F344/N rats given 1,000, 3,000 or 10,000 ppm. There was clear evidence of carcinogenic activity of C.I. Direct Blue 218 in male and female B6C3F1 mice based upon incr incidences of hepatocellular adenomas and carcinomas. The occurrence of a few neoplasms of the kidney and small intestine in male mice may have been related to C.I. Direct Blue 218 treatment. ...

C.I Direct Blue 218 was not mutagenic in Salmonella typhimurium strains TA98, TA100, TA1535, or TA1537 tested with and without exogenous metabolic activation (S9). It was also tested in a modified Salmonella test protocol which employed reductive metabolism supplied by flavin mononucleotide or rat cecal bacteria, followed by oxidative metabolism; results of this test using strain TA1538 were also negative. C.I. Direct Blue 218 induced a small but significant increase in sister chromatid exchanges in Chinese hamster ovary cells at the highest dose tested without S9. No increase in chromosomal aberrations were observed in Chinese hamster ovary cells with or without S9. C.I. Direct Blue 218 did not induce sex linked recessive lethal mutations in germ cells of male Drosophila melanogaster.

National Toxicology Program Studies · 1 件

... Toxicology and carcinogenesis studies were conducted by admin C.I. Direct Blue 218 in feed to groups of male and female F344/N rats and B6C3F1 mice for ... 2 yr. ... Groups of 60 male and 60 female rats were fed diets containing 0, 1,000, 3,000 or 10,000 ppm C.I. Direct Blue 281 for 103 wk. ... Groups of 60 male and 60 female mice were fed diets containing 0, 1,000, 3,000 or 10,000 ppm C.I. Direct Blue 218 for 103 wk. ... Under the conditions of these 2 yr feed studies, there was some evidence of carcinogenic activity of C.I. Direct Blue 218 in male F344/N rats based on the occurrence of pharyngeal neoplasms. Squamous cell neoplasms of the forestomach may have been chemical related. There was no evidence of carcinogenic activity of C.I. Direct Blue 218 in female F344/N rats given 1,000, 3,000 or 10,000 ppm. There was clear evidence of carcinogenic activity of C.I. Direct Blue 218 in male and female B6C3F1 mice based upon incr incidences of hepatocellular adenomas and carcinomas. The occurrence of a few neoplasms of the kidney and small intestine in male mice may have been related to C.I. Direct Blue 218 treatment. ...

RAIS Toxicity Values · 4 件

0.14000000000000001

CALEPA

500

CALEPA

安全データ

tsca
TSCA listed
有毒物質データの
28407-37-6(Hazardous Substances Data)

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