2-(Methylthio)benzoxazole

HCID 4178773

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Basic information

CAS: 13673-62-6
Standard SMILES: CSc1nc2ccccc2o1
InChIKey: CBXAWZGFEDZKFR-UHFFFAOYSA-N
Molecular formula: C8H7NOS
Average molar mass: 165.21 g/mol
Monoisotopic mass: 165.02483484

Names & identifiers

Preferred name: 2-(Methylthio)benzoxazole
IUPAC: 2-methylsulfanyl-1,3-benzoxazole
English name: 2-Methylthio Benzoxazole
Molecular formula: C8H7NOS
Molecular weight: 165.21

Names & synonyms

2-(Methylthio)benzoxazoleRefChem:461430660-403-82-(Methylthio)benzo[d]oxazole13673-62-62-MethylthiobenzoxazoleBenzoxazole, 2-(methylthio)-2-methylsulfanyl-1,3-benzoxazole2-(METHYLSULFANYL)-1,3-BENZOXAZOLEMFCD001600272-methylsulfanyl-benzooxazole2-methylthio-1-H-benzoxazole

Show more names

2-Methylthio Benzoxazole2-(Methylthio)benzoxazole>2-METHYLTHIO BENZOXAZOLE 99%7004 2-METHYLTHIOBENZOXAZOLE

2-methylmercaptobenzoxazole2-methylmercapto-benzoxazoleSCHEMBL303847SCHEMBL6246856CHEMBL4247662SCHEMBL311555912-(methylthio)-1,3-benzoxazoleDTXSID50400339

Database identifiers

CAS: 13673-62-6
PubChem CID: 4178773
DTXSID: DTXSID50400339
ChEMBL: CHEMBL4247662
EC Number: 660-403-8
Nikkaji: J24.450C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 51.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 126 °C · 126 °C
Boiling point: 122 °C/8mmHg · 122°C/8mmHg(lit.)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
refractive index: 1.612 to · 1.6120 to 1.6170
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
pka: 1.36 · 1.36±0.10(Predicted)
color: Light yellow to Yellow to Orange
λmax: 278 nm · 278nm(MeOH)(lit.)
InChI: InChI=1S/C8H7NOS/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3
InChIKey: CBXAWZGFEDZKFR-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2N=C1SC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.