2-Amino-5-bromobenzene-1-thiol

HCID 1209045

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Basic information

CAS: 23451-95-8
Standard SMILES: Nc1ccc(Br)cc1S
InChIKey: LDGHLZFFKMEAOE-UHFFFAOYSA-N
Molecular formula: C6H6BrNS
Average molar mass: 204.09 g/mol
Monoisotopic mass: 202.94043229

Names & identifiers

Preferred name: 2-Amino-5-bromobenzene-1-thiol
IUPAC: 2-amino-5-bromobenzenethiol
English name: 2-Amino-5-bromobenzenethiol
Molecular formula: C6H6BrNS
Molecular weight: 204.09

Names & synonyms

2-AMINO-5-BROMOBENZENE-1-THIOLRefChem:464531873-968-22-amino-5-bromobenzenethiol23451-95-82-AMINO-5-BROMO-BENZENETHIOLBenzenethiol, 2-amino-5-bromo-2-AMINO-5-BROMOTHIOPHENOLMFCD008394675-bromo-2-aminobenzenethiol5-bromo-2-amino-benzenethiolAmino-5-bromobenzenethiol

Show more names

starbld0019399AE-848/30701010SCHEMBL489044SCHEMBL29895644DTXSID50360989LDGHLZFFKMEAOE-UHFFFAOYSA-N2-Amino-5-bromo-benzenethiol hydrateAKOS014386297

Database identifiers

CAS: 23451-95-8
PubChem CID: 1209045
DTXSID: DTXSID50360989
EC Number: 873-968-2
Nikkaji: J1.021.697D

Properties

Computed structural properties

XLogP: 2.1
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

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: 113 °C · 113°C
Boiling point: 277 °C · 277°C
Density: 1.693 · 1.693
Flash point: 121 °C · 121°C
storage temp.: 2 · 2-8°C, protect from light, stored under nitrogen
form: solid
pka: 7.7 · 7.70±0.10(Predicted)
color: Yellow
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2930909899
Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405