2-Amino-4-chlorothiophenol

C₆H₆ClNSCAS 1004-00-8159.63 g/mol

Open in Covalent MOL file

Aryl halide Primary amine Thiol

Properties

Molecular formula: C₆H₆ClNS
Molar mass: 159.63 g/mol
Exact mass: 158.9909 Da
logP: 2.21Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed12.8% of notifiers
H312 Harmful in contact with skin12.8% of notifiers
H314 Causes severe skin burns and eye damage17% of notifiers
H315 Causes skin irritation83% of notifiers
H319 Causes serious eye irritation83% of notifiers
H332 Harmful if inhaled12.8% of notifiers
H335 May cause respiratory irritation85.1% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

1004-00-8

SMILES

C1=CC(=C(C=C1Cl)N)S

InChIKey

NGIRMPARLVGMPX-UHFFFAOYSA-N

InChI

InChI=1S/C6H6ClNS/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

2-Amino-4-chlorobenzenethiol

Work with 2-Amino-4-chlorothiophenol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chloro-1,2-phenylenediamine95-83-060 % similar 2,4-Dichlorobenzenethiol1122-41-456 % similar 2,5-Dichloroaniline95-82-956 % similar 5-Chloro-2-fluoroaniline2106-05-052 % similar 5-Chloro-2-iodobenzenamine6828-35-952 % similar 2-Bromo-5-chlorobenzenamine823-57-452 % similar 5-Chloro-2-methylaniline95-79-452 % similar 2-Amino-4-chlorophenol95-85-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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