o-Nitrobenzenethiol

HCID 21002

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Basic information

CAS: 4875-10-9
Standard SMILES: O=[N+]([O-])c1ccccc1S
InChIKey: JKIFPWHZEZQCQA-UHFFFAOYSA-N
Molecular formula: C6H5NO2S
Average molar mass: 155.18 g/mol
Monoisotopic mass: 155.0040994

Names & identifiers

Preferred name: o-Nitrobenzenethiol
IUPAC: 2-nitrobenzenethiol
English name: 2-Nitrothiophenol
Molecular formula: C6H5NO2S
Molecular weight: 155.17

Names & synonyms

2-NITROBENZENETHIOL4875-10-9o-NitrobenzenethiolBenzenethiol, 2-nitro-DTXSID60197602EINECS 225-483-7RefChem:855299DTXCID80120093225-483-72-Nitrothiophenol2-nitrobenzene-1-thiolnitrothiophenol

Show more names

Nicotinamide Impurity 882-NITROTHIOPHENOL ISO 9001：2015 REACH2-Nitrobenzenethiol, 2-Sulphanylnitrobenzene, 2-Thionitrobenzene

o-nitrothiophenol2-nitro-benzenethiolMFCD007978532-ThionitrobenzeneBenzenethiol, nitro-o-Mercaptonitrobenzeneo-NitromercaptobenzeneDapsone Impurity 31

Database identifiers

CAS: 4875-10-9
PubChem CID: 21002
DTXSID: DTXSID60197602
ChEMBL: CHEMBL4458612
UNII: 87LAB89EM2
EC Number: 225-483-7
Nikkaji: J71.673A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 134

Physicochemical properties

Melting point: 56 °C · 56 °C
Boiling point: 262.5 · 262.5±23.0 °C(Predicted)
Density: 1.362 · 1.362±0.06 g/cm3(Predicted)
pka: 5.1 · 5.10±0.43(Predicted)
InChI: InChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H
InChIKey: JKIFPWHZEZQCQA-UHFFFAOYSA-N
SMILES: C1(S)=CC=CC=C1[N+]([O-])=O
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302+H312-H315-H318-H411
Precautionary statements: 264 · P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P403+P233, P405, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

hs_code: 2930909899
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
Hazard statements: H302+H312-H315-H318-H411
Precautionary statements: P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501