3-アミノ-5-クロロ-4-メチルベンゼンスルホン酸

Benzenesulfonic acid, 3-amino-5-chloro-4-methyl-

HCID 80806CAS 6387-27-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(N)cc(S(=O)(=O)O)cc1Cl
InChIKey: RSCRGMCYBCTJGF-UHFFFAOYSA-N
分子式: C7H8ClNO3S
平均分子量: 221.66 g/mol
単同位体質量: 220.991342

名称と識別子

優先名称: Benzenesulfonic acid, 3-amino-5-chloro-4-methyl-
IUPAC: 3-amino-5-chloro-4-methylbenzenesulfonic acid
現地名: 3-アミノ-5-クロロ-4-メチルベンゼンスルホン酸
英語名: 2-amino-6-chlorotoluene-4-sulphonic acid
分子式: C7H8ClNO3S
分子量: 221.66

名称と別名

3-amino-5-chloro-4-methylbenzenesulfonic acid6387-27-5Benzenesulfonic acid, 3-amino-5-chloro-4-methyl-EINECS 228-993-8C9Q2C8P92XDTXSID3064304RefChem:117908DTXCID0044151228-993-82-Amino-6-chlorotoluene-4-sulphonic acid2-Amino-6-chlorotoluene-4-sulfonic acidACTS

名称をさらに表示

3-アミノ-5-クロロ-4-メチルベンゼンスルホン酸3-Chloro-o-toluidine-5-sulfonic acid (NH2=1)

UNII-C9Q2C8P92X3-Amino-5-chloro-4-methylbenzene-1-sulfonic acidSCHEMBL176914MFCD00043919SY319809NS00035601G88743F555399

データベース識別子

CAS: 6387-27-5
PubChem CID: 80806
DTXSID: DTXSID3064304
UNII: C9Q2C8P92X
EC Number: 228-993-8
Nikkaji: J166.398D

物性

構造計算による物性

XLogP: 1
極性表面積: 88.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 274

物理化学的性質

比重(密度): 1.553 · 1.553±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, sealed storage, away from moisture and light
酸解離定数(Pka): -1.36 · -1.36±0.50(Predicted)
EPAの化学物質情報: 3 · Benzenesulfonic acid, 3-amino-5-chloro-4-methyl- (6387-27-5)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing InformationBenzenesulfonic acid, 3-amino-5-chloro-4-methyl-: INACTIVE

応用分野 · 1 件

説明2-amino-6-chlorotoluene-4-sulphonic acid is a moist, slightly reddish paste in raw form. It is manufactured by sulfonation of 1- chloro-2- methyl-3-nitrobenzene with oleum, followed by Béchamp reduction. The compound is used as a diazo component for azo dyes in the dyeing of leather.

上流・下流製品情報

下流製品

C.I. Acid Brown 367 3-クロロ-5-[(4-ヒドロキシ-1-ナフタレニル)アゾ]-4-メチルベンゼンスルホン酸ナトリウム C.I.アシッドブラウン105

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