3-Nitrobenzene-1-thiol

HCID 243576

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 3814-18-4
Standard SMILES: O=[N+]([O-])c1cccc(S)c1
InChIKey: HBCSOCHVMJKLLO-UHFFFAOYSA-N
Molecular formula: C6H5NO2S
Average molar mass: 155.18 g/mol
Monoisotopic mass: 155.0040994

Names & identifiers

Preferred name: 3-Nitrobenzene-1-thiol
IUPAC: 3-nitrobenzenethiol
English name: 3-Nitro-benzenethiol
Molecular formula: C6H5NO2S
Molecular weight: 155.17

Names & synonyms

3-nitrobenzene-1-thiolRefChem:504481829-772-43-nitrobenzenethiol3814-18-43-NITRO-BENZENETHIOLBenzenethiol, 3-nitro-MFCD184518443-nitrothiophenolm-Nitrobenzenethiolmeta-nitrothiophenolNSC53643

Show more names

Benzenethiol, 3-?nitro-

3-nitrophenylmercaptanSCHEMBL487496SCHEMBL544417SCHEMBL16005234DTXSID60287951HBCSOCHVMJKLLO-UHFFFAOYSA-NNSC-53643SBB079030

Database identifiers

CAS: 3814-18-4
PubChem CID: 243576
DTXSID: DTXSID60287951
EC Number: 829-772-4
Nikkaji: J723.723E

Properties

Computed structural properties

XLogP: 2.1
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

Boiling point: 256.8 · 256.8±23.0 °C(Predicted)
Density: 1.362 · 1.362±0.06 g/cm3(Predicted)
pka: 5.23 · 5.23±0.10(Predicted)
Symbol(GHS): 8 · GHS08,GHS07,GHS05,GHS09,GHS06
Signal word: Danger
Hazard statements: 351 · H351-H318-H315-H301-H331-H335-H411-H311
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P203, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P361+P364, P362+P364, P391, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS08,GHS07,GHS05,GHS09,GHS06
Hazard statements: H351-H318-H315-H301-H331-H335-H411-H311
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501