CAS 1004-00-8 2-Amino-4-chlorobenzenethiol (HCID 12000)

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Basic information

CAS: 1004-00-8
Standard SMILES: Nc1cc(Cl)ccc1S
InChIKey: NGIRMPARLVGMPX-UHFFFAOYSA-N
Molecular formula: C6H6ClNS
Average molar mass: 159.64 g/mol
Monoisotopic mass: 158.99094787

Overview

for determination of molybdenum in biological materials

Names & identifiers

Preferred name: 2-Amino-4-chlorobenzenethiol
IUPAC: 2-amino-4-chlorobenzenethiol
English name: 2-Amino-4-chlorothiophenol
Molecular formula: C6H6ClNS
Molecular weight: 159.64

Names & synonyms

2-Amino-4-chlorobenzenethiol1004-00-8DTXSID00143244RefChem:85193DTXCID40657352-Amino-4-chlorothiophenol2-amino-4-chlorobenzene-1-thiolBenzenethiol, 2-amino-4-chloro-2-amino-4-chloro-benzenethiolMFCD007925282-Amino-4-chlorobenzenethiol (>85%)NSC6957

Show more names

BUTTPARK 35\10-172-AMINO-4-CHLOROTHIO2-Amino-4-Chloro Thiphenol2-amino-4-chloro thoiphenol4-Chloro-2-Aminothio-Phenol2-Ammino-4-chlorobenzenethiol

5-Chloro-2-mercaptoaniline4-Chloro-2-aminothiophenol4-Chloro-2-aminobenzenethiol4-chloro-o-aminothiophenol2-Amino-4-chloro thiophenol5-Chloro-2-mercaptoaniline-SCHEMBL485284Aniline, 5-chloro-2-mercapto-

Database identifiers

CAS: 1004-00-8
PubChem CID: 12000
DTXSID: DTXSID00143244
EC Number: 628-965-9

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 27 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99.1

Physicochemical properties

Melting point: 56 · 56-61 °C (lit.)
Boiling point: 100 °C · 100 °C(Press: 1 Torr)
Density: 1.372 · 1.372±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Water Solubility: Practically insoluble in water
solubility: Chloroform (Slightly), Methanol (Sparingly)
form: powder to crystaline
pka: 7.35 · 7.35±0.11(Predicted)
color: White to Light yellow to Green
Sensitive: Stench
Stability: Air sensitive, Light sensitive
InChI: 1S/C6H6ClNS/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
InChIKey: NGIRMPARLVGMPX-UHFFFAOYSA-N
SMILES: Nc1cc(Cl)ccc1S
CAS DataBase Reference: 1004 · 1004-00-8(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (12.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3261 8/PG 3
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications · 2 items

Uses2-Amino-4-chlorobenzenethiol may be used in the synthesis of:2,3-dihydro-1,5-benzothiazepin-4-(5H)-ones8-chloro-1-azaphenothiazine5-chloro-2-(4-methoxyphenyl)-2,3-dihydro-1,3,2-benzothiazaphosphole 2-sulfide

General Description2-Amino-4-chlorobenzenethiol reacts with aromatic aldehydes and cyclohexanecarboxaldehyde to afford the corresponding thiazole and thiazoline derivatives. It undergoes oxidation in the presence of 1-n-butyl-3-methylimidazolium methylselenite, [bmim][SeO2(OCH3)] to form the corresponding symmetrical disulfide.