基本情報
- 標準SMILES
COc1ccc(N)c(OC)c1- InChIKey
GEQNZVKIDIPGCO-UHFFFAOYSA-N- 分子式
- C8H11NO2
- 平均分子量
- 153.18 g/mol
- 単同位体質量
- 153.07897859
概要
2,4-dimethoxyaniline is a black crystalline solid. (NTP, 1992)
名称と識別子
- 優先名称
- 2,4-Dimethoxyaniline
- IUPAC
- 2,4-dimethoxyaniline
- 現地名
- 2,4-ジメトキシアニリン
- 英語名
- 2,4-Dimethoxyaniline
- 分子式
- C8H11NO2
- 分子量
- 153.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
2735-04-8- PubChem CID
- 17652
- DTXSID
DTXSID7043829- ChEMBL
CHEMBL1622132- UNII
- I079354GSI
- EC Number
- 220-355-7
- Nikkaji
- J55.221F
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 44.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 119
実験および物理化学的性質
Solubility
less than 1 mg/mL at 63 °F (NTP, 1992)
SLIGHTLY SOL IN WATER; SOL IN ETHER, ALC, BENZENE, HOT PETROLEUM ETHER
Melting Point
92.3 °F (NTP, 1992)
33.5 °C
Physical Description
2,4-dimethoxyaniline is a black crystalline solid. (NTP, 1992)
Black solid; [CAMEO] Black solid; mp = 34-37 deg C; [MSDSonline]
物理化学的性質
- 融点
- 33 · 33-36 °C (lit.)
- 沸点
- 75 · 75-80 C
- 比重(密度)
- 1.075 g/mL · 1.075 g/mL at 25 °C (lit.)
- 屈折率
- 1.464 · 1.4640 (estimate)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 酸解離定数(Pka)
- 5.14 · 5.14±0.10(Predicted)
- 外見
- 結晶性固体
- 色
- ダークブラウン
- 水溶解度
- 7 g/L · 7g/L(20℃)
- BRN
- 638704 · 638704
- Henry's Law Constant
- 1.6 · 1.6×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- 安定性
- 安定していますが、長時間の光への暴露に敏感です。酸と互換性がありません。
- InChI
- 1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3
- InChIKey
- GEQNZVKIDIPGCO-UHFFFAOYSA-N
- SMILES
- COc1ccc(N)c(OC)c1
- CAS データベース
- 2735 · 2735-04-8(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzenamine, 2,4-dimethoxy-(2735-04-8)
- EPAの化学物質情報
- 2 · 2,4-Dimethoxyaniline (2735-04-8)
化学的性質
化学的特性black crystals
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzenamine, 2,4-dimethoxy-
2,4-Dimethoxyaniline: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
2,4-DIMETHOXYANILINE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.
安全と保護具
First Aid
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
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing 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.
Personal Protective Equipment (PPE)
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
Ongoing Test Status
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. /2,4-Dimethoxyaniline hydrochloride/ [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=54150-69-5]
Non-Human Toxicity Excerpts
... Under the conditions of this bioassay there was no convincing evidence for the carcinogenicity of 2,4-dimethoxyaniline HCl in Fischer 344 rats or B6C3F1 mice. Levels of Evidence of Carcinogenicity: Male Rats: Negative; Female Rats: Negative; Male Mice: Negative; Female Mice: Negative.
National Toxicology Program Studies
A bioassay for the possible carcinogenicity of 2,4-dimethoxyaniline HCl was conducted using Fischer 344 rats and B6C3F1 mice. 2,4-Dimethoxyaniline HCl was admin in the feed, at either of two concn, to groups of 50 male and 50 female animals of each species. Twenty animals of each sex and species were placed on test as controls. The high and low dietary concn of 2,4-dimethoxyaniline HCl were, respectively, 3,000 and 1,500 ppm for rats and 5,000 and 2,500 ppm for mice. The cmpd was admin in the diet for 104 wk to rats and 103 wk to mice, followed by a l wk observation period for both species. ... Adequate numbers of animals in all groups survived sufficiently long to be at risk from late-developing tumors. ... Under the conditions of this bioassay there was no convincing evidence for the carcinogenicity of 2,4-dimethoxyaniline HCl in Fischer 344 rats or B6C3F1 mice. Levels of Evidence of Carcinogenicity: Male Rats: Negative; Female Rats: Negative; Male Mice: Negative; Female Mice: Negative.
安全データ
- F
- 8-10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BX4200000
- ridadr
- 2811
- 毒性
- mouse,LD50,oral,1gm/kg (1000mg/kg),Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to the National Cancer Institute by Litton Bionetics, Inc. Vol. NCI-E-C-72-3252, Pg. 1973,
- hs_code
- 29214200
- risk_code
- 22-36/37/38-20/21/22
- 化審法
- (3)-616
- hazard_code
- Xn
- safety_code
- 26-36-36/37/39-22
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 2735-04-8(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as an intermediate for C.I. basic yellow 11; Not currently manufactured in the US; [HSDB]
CHEMICAL INTERMEDIATE FOR C.I. BASIC YELLOW 11
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) 3.28X10+7 G (PRINCPL CUSTMS DISTS)
(1979) 1.62X10+7 G (PRINCPL CUSTMS DISTS)
U.S. Production
(1976) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1979) NOT PRODUCED COMMERCIALLY IN US
応用分野
使用Various 2,4-dimethoxyphenylsemicarbazones were synthesized starting from 2,4-dimethoxyaniline via a phenylcarbamate intermediate. The hydrochloride of 2,4-dimethoxyaniline was prepared by intro- ducing hydrogen chloride gas into an etheral solution and washing the precipitate with absolute diethyl ether.
一般的な説明Black crystalline solid.
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