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N-エチル-N-[4-[[4-[エチル[[3-スルホフェニル]メチル]アミノ]フェニル](2-スルホナトフェニル)メチレン]-2,5-シクロヘキサジエン-1-イリデン]-3-スルホベンゼンメタンアミニウムジアンモニウム

C.I. Acid Blue 9

HCID 17559
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
2650-18-2
標準SMILES
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[NH4+].[NH4+]
InChIKey
HMEKVHWROSNWPD-UHFFFAOYSA-N
分子式
C37H36N2O9S3.2H3N
平均分子量
783 g/mol
単同位体質量
782.21139245

概要

Erioglaucine A is an aromatic amine.

名称と識別子

優先名称
C.I. Acid Blue 9
IUPAC
diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
現地名
N-エチル-N-[4-[[4-[エチル[[3-スルホフェニル]メチル]アミノ]フェニル](2-スルホナトフェニル)メチレン]-2,5-シクロヘキサジエン-1-イリデン]-3-スルホベンゼンメタンアミニウムジアンモニウム
英語名
Acid Blue 9
分子式
C37H39N3O9S3
分子量
765.91

名称と別名

C.I. Acid Blue 9Erioglaucine AErioglaucineErioglaucine EJapan Blue 205Alphazurine FGAlphazurine FGNDNeptune Blue WFFenazo Blue XRPatent Blue AECalcocid Blue EGKiton Blue AR
名称をさらに表示
N-エチル-N-[4-[[4-[エチル[[3-スルホフェニル]メチル]アミノ]フェニル](2-スルホナトフェニル)メチレン]-2,5-シクロヘキサジエン-1-イリデン]-3-スルホベンゼンメタンアミニウムジアンモニウムDandCブルー1C.I.アシッドブルー9青205アルファズリンFG青色205号2-({4-[({3-[(アザニウミルオキシ)スルホニル]フェニル}メチル)(エチル)アミノ]フェニル}[(1E,4E)-4-[({3-[(アザニウミルオキシ)スルホニル]フェニル}メチル)(エチル)イミニウミル]シクロヘキサ-2,5-ジエン-1-イリデン]メチル)ベンゼン-1-スルホナートAcid Blue 9BRILLIANT BLUE FCFLAKE BRILLIANT BLUE FCFE133ci671AO205BLUE 4BLUEFCF
Xylene Blue VSGNeptune Blue BRAPatent Blue 2YCalcocid Blue 2GTortrazine C extraWater Blue 9Bucacid Azure BlueHidacid Azure Blue

物性

構造計算による物性

極性表面積
205 Ų
水素結合供与体数
2
水素結合受容体数
10
回転可能結合数
9
重原子数
53
形式電荷
0
複雑度
1,510

実験および物理化学的性質

Chemical ClassesDyes -> Di- and Triaryl Dyes
CosmeticsCosmetic colorant
Color/FormReddish-violet powder or granules with a metallic lustre /sodium salt/
SolubilitySoluble in water (5% at 20 °C and 98 °C) and in ethanol
Physical Description · 2 件

Wet Solid; Dry Powder; Liquid

Solid; [MSDSonline]

Stability/Shelf LifeSTABILITY OF LIQ FORMULATIONS CONTAINING BRILLIANT BLUE FCF (7-11.5 MO PERIOD) DECR AT AMBIENT TEMP; MOST IMPORTANT FACTOR DIFFUSE LIGHT

物理化学的性質

融点
283 °C · 283 °C (dec.)(lit.)
比重(密度)
1.1666 · 1.1666 (rough estimate)
蒸気圧
0 Pa · 0Pa at 25℃
屈折率
1.6 · 1.6000 (estimate)
貯蔵温度
Amber Vial, Refrigerator
溶解性
DMSO(微量)、酢酸エチル(微量)、メタノール(微量)
外見
個体
色
ダークブルーからベリーダークパープル

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 · 5 件

This chemical does not meet GHS hazard criteria for 61.3% (166 of 271) of all reports.

Warning

H319 (38.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 271 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 5 件

Chemical: Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, ammonium salt (1:2)

Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, ammonium salt (1:2) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, ammonium salt (1:2) 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: Diammonio(ethyl)[4-[[4-[ethyl(3-sulphonatobenzyl)amino]phenyl](2-sulphonatophenyl)methylene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium (EC: 220-168-0)

Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, diammonium salt: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazards SummaryMay cause irritation; [MSDSonline]
FDA Requirements · 3 件

化学と産業

薬理情報

Absorption, Distribution and Excretion · 1 件

FOLLOWING ADMIN OF A SINGLE ORAL DOSE OF BRILLIANT BLUE FCF AT EITHER 30 MUG/KG OR 3 MG/KG TO MALE OR FEMALE RATS, SUBSTANTIALLY ALL OF THE DOSE WAS EXCRETED UNCHANGED IN FECES WITHIN 72 HR. PRETREATING MALE RATS WITH UNLABELED BRILLIANT BLUE FCF IN THE DIET (30 MG/KG/DAY) FOR 21 DAYS PRIOR TO DOSING WITH (14)C-LABELED COLORING HAD NO EFFECT ON ROUTE OF EXCRETION OR THE TIME TAKEN TO ELIMINATE ALL OF THE LABEL. SIMILARLY, MALE MICE & GUINEA PIGS EXCRETED IN THE FECES ALL OF A SINGLE ORAL DOSE OF BRILLIANT FCF. THE LACK OF ABSORPTION & METABOLISM OF THE LABELED DYE IN GI TRACT OF ALL 3 SPECIES INVESTIGATED WAS CONFIRMED BY STUDIES USING ISOLATED LOOPS OF SMALL INTESTINE. NO RADIOACTIVITY WAS TAKEN UP BY THE FETUSES OF PREGNANT RATS GIVEN (14)C-LABELED BRILLIANT BLUE FCF.

用途と製造

Uses · 4 件

Used as a dye (wool, silk, nylon, paper, hair rinses, drug solutions, and soap), wood stain, biological stain, and indicator; [HSDB]

Pulp and Paper Processing [Category: Industry]

Dyeing wool, silk, nylon, paper, soap; wood stain; biological stain; indicator

Dye aqueous drug solutions and in hair rinses

ImpuritiesFor drug and cosmetic grades: volatile matter (at 135 °C), 10.0% max; ammonium chlorides and sulfates, 5.0% max; water-insoluble matter, 1.0% max; mixed oxides, 1.0% max; and ether extracts, 0.5% max
U.S. Exports(1984) 7.40X10+8 g /Total acid dyes/
U.S. Production · 2 件

2023: 75,000 - <500,000 lb

(1993) 1.492X10+6 kg /Total acid blue dyes/

Consumer UsesDye
Industry UsesDye
Methods of ManufacturingCondensation of benzaldehyde-o-sulfonic acid with alpha-(N-ethylanilino)-toluenesulfonic acid (benzyl-ethylaniline-sulfonic acid)

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

データベース識別子

CAS
2650-18-2
PubChem CID
17559
DTXSID
DTXSID4034310
ChEBI
CHEBI:138824
UNII
86R7G3C26F
EC Number
220-168-0
水溶解度
1000 g/L · 1000g/L at 24.3℃
安定性
光に敏感
化粧品成分の機能
ヘアカラーリング着色剤
InChIKey
QTMKCINNZVKHJT-UHFFFAOYSA-N
SMILES
C(=C1C=C/C(=[N+](\CC)/CC2C=CC=C(S([O-])(=O)=O)C=2)/C=C1)(C1C=CC(N(CC)CC2C=CC=C(S(O)(=O)=O)C=2)=CC=1)C1C=CC=CC=1S(O)(=O)=O.N
LogP
-3 at · -3 at 23℃
CAS データベース
2650 · 2650-18-2(CAS DataBase Reference)
EPAの化学物質情報
9 · C.I. Acid Blue 9, diammonium salt (2650-18-2)

化学的性質

化学的特性Blue powder

All batches of this color additive when used as a drug shall meet the specifications, uses and restrictions, and labeling regulations contained in 21 CFR Part 74 and be certified in accordance with regulations in 21 CFR Part 80.

All batches of this color additive when used as a cosmetic shall meet the specifications, uses and restrictions, and labeling regulations contained in 21 CFR Part 74 and be certified in accordance with regulations in 21 CFR Part 80.

A batch of this straight color may be certified, in accordance with 21 CFR Part 82, for use in drugs and cosmetics, if such batch conforms to the requirements of 21 CFR 82.5 and to the specifications in 21 CFR Part 82.

Special Reports · 2 件

Duggan M, Appleton H; Chemical Hazard Information Profile Draft Report. Brilliant Blue FCF, CAS No. 2650-18-2; Office of Toxic Substances USEPA Washington DC 19 pages (1981). Available data on the hazards of brilliant-blue-FCF, the disodium salt or the diammonium salt, is reviewed and a preliminary risk assessment is provided.

KHERA KS, MUNRO IC; A REVIEW OF THE SPECIFICATIONS AND TOXICITY OF SYNTHETIC FOOD COLORS PERMITTED IN CANADA; CRIT REV TOXICOL 6(2) 81 (1979). SPECIFICATIONS AND TOXICITY OF SYNTHETIC FOOD COLORS USED IN CANADA ARE DISCUSSED.

FIFRA Requirements · 1 件

As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their future use. Under this pesticide reregistration program, EPA examines health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether they are eligible for reregistration. In addition, all pesticides must meet the new safety standard of the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA, as amended in 1988, were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern and List D pesticides of less concern. Acid Blue 9 is found on List D. Case No: 4010; Pesticide type: herbicide; Case Status: OPP is reviewing data from the pesticide's producers regarding its human health and/or environmental effects, or OPP is determining the pesticide's eligibility for reregistration and developing the Reregistration Eligibility Decision (RED) document.; Active ingredient (AI): Acid Blue 9; Data Call-in (DCI) Date(s): 09/30/93; AI Status: The producers of the pesticide has made commitments to conduct the studies and pay the fees required for reregistration, and are meeting those commitments in a timely manner.

Hazard Classes and CategoriesEye Irrit. 2 (38.4%)

安全と保護具

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.

毒性情報

Carcinogen Classification3, not classifiable as to its carcinogenicity to humans. (L135)
Non-Human Toxicity Excerpts · 5 件

ALL PUPS WERE ARTIFICIALLY REARED FROM 4 DAYS OF AGE. LIQ DIET CONTAINING FOOD DYES (D) OR NO COLORINGS (N) WAS INFUSED INTO 6-HYDROXYDOPAMINE (6-OHDA) & SHAM-TREATED PUPS. PUPS RECEIVING FOOD DYES WERE SIGNIFICANTLY MORE ACTIVE THAN COMPARABLE PUPS NOT RECEIVING FOOD DYES AT ALL AGES TESTED, AN EFFECT OBSERVED IN 6-OHDA (T) & SHAM-TREATED PUPS (V). PUPS TREATED WITH FOOD DYES EXHIBITED AN IMPAIRED AVOIDANCE PERFORMANCE IN SHUTTLE BOX AT 28 DAYS OF AGE. VD & TN PUPS DISPLAYED MORE THAN A 100% IMPAIRMENT IN AVOIDANCE PERFORMANCE COMPARED WITH VN PUPS. FOOD DYES &/OR THEIR METABOLITES MAY EXERT DELETERIOUS EFFECTS ON THE BEHAVIOR OF DEVELOPING RAT PUPS.

FOOD COLORS INCLUDING BRILLIANT BLUE CAUSED SEVERE GROWTH RETARDATION IN RATS WHEN ADDED TO A BASAL PURIFIED, LOW-FIBER DIET (25% CASEIN-SUCROSE) AT 5% LEVEL.

CARCINOMA OF THE KIDNEY WAS SEEN IN 1 OF 20 SPRAGUE-DAWLEY RATS ADMIN A SINGLE ORAL DOSE OF COLOR INDEX ACID BLUE 9. 1 OF 89 CONTROLS ALSO HAD A CARCINOMA.

... Not damaging in rabbit eye test.

For more Non-Human Toxicity Excerpts (Complete) data for C.I. ACID BLUE 9 (6 total), please visit the HSDB record page.

Evidence for CarcinogenicityNo data are available in humans. Limited evidence of carcinogenicity in animals. OVERALL EVALUATION: Group 3: The agent is not classifiable as to its carcinogenicity to humans.

法規制情報

FDA Requirements · 3 件

All batches of this color additive when used as a drug shall meet the specifications, uses and restrictions, and labeling regulations contained in 21 CFR Part 74 and be certified in accordance with regulations in 21 CFR Part 80.

All batches of this color additive when used as a cosmetic shall meet the specifications, uses and restrictions, and labeling regulations contained in 21 CFR Part 74 and be certified in accordance with regulations in 21 CFR Part 80.

A batch of this straight color may be certified, in accordance with 21 CFR Part 82, for use in drugs and cosmetics, if such batch conforms to the requirements of 21 CFR 82.5 and to the specifications in 21 CFR Part 82.

FIFRA Requirements · 1 件

As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their future use. Under this pesticide reregistration program, EPA examines health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether they are eligible for reregistration. In addition, all pesticides must meet the new safety standard of the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA, as amended in 1988, were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern and List D pesticides of less concern. Acid Blue 9 is found on List D. Case No: 4010; Pesticide type: herbicide; Case Status: OPP is reviewing data from the pesticide's producers regarding its human health and/or environmental effects, or OPP is determining the pesticide's eligibility for reregistration and developing the Reregistration Eligibility Decision (RED) document.; Active ingredient (AI): Acid Blue 9; Data Call-in (DCI) Date(s): 09/30/93; AI Status: The producers of the pesticide has made commitments to conduct the studies and pay the fees required for reregistration, and are meeting those commitments in a timely manner.

安全データ

wgk
3
tsca
TSCA listed
rtecs
BQ4725000
毒性
LDLo intravenous in human: 33ug/kg
有毒物質データの
2650-18-2(Hazardous Substances Data)
Formulations/PreparationsPresent at 0.001 wt% in a typical shampoo colorant /from table/
Household ProductsInformation on 128 consumer products that contain Acid blue 9 dye (C.I. 42090) in the following categories is provided:
Use ClassificationCosmetics -> Cosmetic colorant
General Manufacturing Information · 3 件

Synthetic Dye and Pigment Manufacturing

Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, ammonium salt (1:2): ACTIVE

Approved by FDA for use in food, drugs and cosmetics, excluding use in eye area

応用分野 · 1 件

説明FD & C Blue No. 1 is principally the disodium salt of ethyl[4-[p- [ethyl(m-sulfobenzyl)amino]-α-(ο-sulfophenyl)benzylidene]2,5-cyclohexadien-l-ylidene](m-sulfobenzyl) ammonium hydroxide inner salt.The colorant is a dark purple to bronze powder that dissolves in water to give a solution green-blue at neutrality, green in weak acid, and yellow in stronger acid. Addition of base to its neutral solution produces a violet color only on boiling. When dissolvedin concentrated sulfuric acid, it yields a yellow solution that turns green when diluted with water. It is soluble in 95% ethanol. FD & C Blue No. 1 is used in beverages and beverage powders, dairy products, bakery products, dessert powders, confectionery products, condiments, icings, syrups, jams, jellies, marmalades, liqueurs, and extracts. It is also used for coloring ingested drugs.

調製方法

製造方法2-Formylbenzenesulfonic acid and 3-(Ethyl(phenyl)amino)methyl)benzenesulfonic acid condensation, oxidation, and then the product into the ammonium salt or sodium salt.

上流・下流製品情報

上流原料

PNTS/Pnitrotoluene-o-sulfonic acid重クロム酸カリウムベンズアルデヒドN-フェニルベンジルアミン2-Formylbenzenesulfonic acid3-[(N-エチルアニリノ)メチル]ベンゼンスルホン酸

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補足説明

定義本品は、平成15年厚労省令第126号に示される青色205号又はそのアルミニウムレーキである。