6-Methyl-1,3-benzoxazole-2-thiol

HCID 963501

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Basic information

CAS: 23417-29-0
Standard SMILES: Cc1ccc2[nH]c(=S)oc2c1
InChIKey: NUMDWMDMUXZMHA-UHFFFAOYSA-N
Molecular formula: C8H7NOS
Average molar mass: 165.21 g/mol
Monoisotopic mass: 165.02483484

Overview

6-Methyl-2,3-dihydro-1,3-benzoxazole-2-thione is a benzoxazole.

Names & identifiers

Preferred name: 6-Methyl-1,3-benzoxazole-2-thiol
IUPAC: 6-methyl-3H-1,3-benzoxazole-2-thione
English name: 6-Methyl-1,3-benzoxazole-2-thiol
Molecular formula: C8H7NOS
Molecular weight: 165.21

Names & synonyms

6-METHYL-1,3-BENZOXAZOLE-2-THIOLRefChem:543768807-316-523417-29-06-Methylbenzoxazole-2(3H)-thione6-methyl-1,3-benzoxazole-2(3H)-thione6-methyl-3H-1,3-benzoxazole-2-thione6-Methylbenzoxazole-2-thiolMFCD00175644CHEMBL4856216MFCD000870756-Methyl-3h-benzooxazole-2-thione

Show more names

6-METHYLBENZO[D]OXAZOLE-2-THIOL2(3H)-Benzoxazolethione, 6-methyl-

NSC332173SCHEMBL7995252-mercapto-6-methylbenzoxazoleorb3030098SCHEMBL2538594SCHEMBL31389040DTXSID40359443CHEBI:194953

Database identifiers

CAS: 23417-29-0
PubChem CID: 963501
DTXSID: DTXSID40359443
ChEMBL: CHEMBL4856216
ChEBI: CHEBI:194953
EC Number: 807-316-5
Nikkaji: J3.693.529D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 209 to · 209.0 to 213.0 °C
Boiling point: 270.5 · 270.5±33.0 °C(Predicted)
Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
solubility: soluble in Dimethylformamide
form: powder to crystal
pka: 11.32 · 11.32±0.20(Predicted)
color: White to Brown
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501