基本情報
- 標準SMILES
Nc1ccc(N)c(Cl)c1- InChIKey
MGLZGLAFFOMWPB-UHFFFAOYSA-N- 分子式
- C6H7ClN2
- 平均分子量
- 142.58 g/mol
- 単同位体質量
- 142.0297759
概要
2-chloro-1,4-phenylenediamine is a diamine that is 1,4-phenylenediamine substituted at position 2 by a chloro group. It has a role as a dye. It is a diamine and a member of monochlorobenzenes. It is functionally related to a 1,4-phenylenediamine. It is a conjugate base of a 2-chloro-1,4-phenylenediaminium.
名称と識別子
- 優先名称
- 2-Chloro-p-Phenylenediamine
- IUPAC
- 2-chlorobenzene-1,4-diamine
- 現地名
- 2-クロロベンゼン-1,4-ジアミン
- 英語名
- 2-Chloro-1,4-diaminobenzene
- 分子式
- C6H7ClN2
- 分子量
- 142.59
名称と別名
名称をさらに表示
データベース識別子
- CAS
615-66-7- PubChem CID
- 11998
- DTXSID
DTXSID3043944- ChEMBL
CHEMBL1619318- ChEBI
CHEBI:76598- UNII
- W949BCC82R
- EC Number
- 210-441-2
- Nikkaji
- J7.028I
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 52 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 97.1
実験および物理化学的性質
Cosmetics
Cosmetic ingredients (2-Chloro-p-Phenylenediamine) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
物理化学的性質
- 融点
- 62 · 62-66 °C
- 沸点
- 232.49 °C · 232.49°C (rough estimate)
- 比重(密度)
- 1.2124 · 1.2124 (rough estimate)
- 蒸気圧
- 0.274 Pa · 0.274Pa at 25℃
- 屈折率
- 1.521 · 1.5210 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- DMSO、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 4.8 · 4.80±0.10(Predicted)
- 色
- 非常に濃い緑から黒
- 水溶解度
- 49.61 g/L · 49.61g/L at 25℃
- 化粧品成分の機能
- ヘアカラーリング
- LogP
- 0.44 at · 0.44 at 20℃
- CAS データベース
- 615 · 615-66-7(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · 1,4-Benzenediamine, 2-chloro- (615-66-7)
安全と法規制
GHS分類
GHS Classification
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: 1,4-Benzenediamine, 2-chloro-
Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17518
1,4-Benzenediamine, 2-chloro-: 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.
Special Reports
Final Report on the safety assessment of 2-chloro-p-phenylenediamine and 2-chloro-p-phenylenediamine sulfate. J Am Coll Toxicol 11(4) 521-30 (1992).
Bioassay of 2-Chlorophenylenediamine Sulfate for Possible Carcinogenicity (1978) Technical Rpt Series No. 113 DHEW Pub No. (NIH) 78-1368, U.S. Department of Health Education and Welfare, National Cancer Institute, Bethesda, MD 20014
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (ingestion) - category 4
毒性情報
Non-Human Toxicity Excerpts
2-CHLORO-P-PHENYLENEDIAMINE INCREASED TRANSITIONAL CELL HYPERPLASIA OF KIDNEY IN MALE & FEMALE RATS. IT HAD NO SIGNIFICANT NEOPLASTIC EFFECT AT THE 0.15 OR 0.3% LEVELS FED.
In an oral subchronic toxicity test using rats and mice, all male rats and one female rat died in the 1% concentration of 2-chloro-p-phenylenediamine dose group; at 0.3%, no rats or mice died but the mean body weight gain was depressed. In the mice, one of the males and none of the females died in the 1% dose group. In a test for ocular irritaion, 2.5% 2-chloro-p-phenylenediamine produced, at most, only mild conjunctival inflammation. ... not a sensitizer when assayed on abraded and intact skin.
National Toxicology Program Studies
A bioassay for possible carcinogenicity of 2-chloro-p-phenylenediamine sulfate was conducted using Fischer 344 rats and B6C3F1 mice. 2-Chloro-p-phenylenediamine sulfate was administered in the feed, at either of two concentrations, to groups of 50 male and 50 female animals of each species. The dietary concentrations used in the chronic bioassay were 0.3 and 0.15% for the high and low dose rats, respectively, and 0.6 and 0.3% for the high and low dose mice, respectively. Compound administration was for 105 to 107 wk in rats, 87 wk in high dose mice, and 104-105 wk in low dose mice. The only groups observed during an untreated period after dosing were the high dose mice, observed for 18 wk after cmpd administration ceased. For each species, 20 animals of each sex were placed on test as controls. ... Under the conditions of this bioassay there was /no/ evidence that dietary administration of 2-chloro-p-phenylenediamine sulfate was carcinogenic to Fischer 344 rats or B6C3F1 mice. Levels of Evidence of Carcinogenicity: Male Rats: Negative; Female Rats: Negative; Male Mice: Negative; Female Mice: Negative. /2-Chlorophenylenediamine sulfate/
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SS8925000
- hs_code
- 2921.51.5000
- risk_code
- 22-36/37/38
- 化審法
- (3)-267
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- 有毒物質データの
- 615-66-7(Hazardous Substances Data)
化学と産業
用途と製造
Uses
CIR ingredient: 2-Chloro-p-Phenylenediamine
Used as a component of hair dyes; Not commercially produced in the US; [HSDB]
Dressing Hair [Category: Other]
INGREDIENT IN HAIR DYES
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1978) 1.0X10+6 G-PRINCPL CUSTMS DISTS-SULFATE
(1979) 8.0X10+5 G-PRINCPL CUSTMS DISTS-SULFATE
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
応用分野
使用This compound had some uses in hair dye formulations.
調製方法
The compound is used in hair dye formulations. 2-Chloro-p- PDA sulfate was mutagenic in the Ames test.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A diamine that is 1,4-phenylenediamine substituted at position 2 by a chloro group.
関連反応
関連ノート
読み込み中…