Basic information
- CAS
64037-25-8- Standard SMILES
CSc1nc2cc(Cl)ccc2o1- InChIKey
DDQGNGANBLTNFD-UHFFFAOYSA-N- Molecular formula
- C8H6ClNOS
- Average molar mass
- 199.66 g/mol
- Monoisotopic mass
- 198.9858627
Names & identifiers
- Preferred name
- Benzoxazole, 5-chloro-2-methylthio-
- IUPAC
- 5-chloro-2-methylsulfanyl-1,3-benzoxazole
- English name
- 5-Chloro-2-(methylthio)benzoxazole
- Molecular formula
- C8H6ClNOS
- Molecular weight
- 199.66
Names & synonyms
64037-25-8BENZOXAZOLE, 5-CHLORO-2-METHYLTHIO-DTXSID20214046RefChem:1079375DTXCID201365375-chloro-2-(methylthio)-1,3-benzoxazole5-Chloro-2-(methylthio)benzo[d]oxazole5-chloro-2-(methylsulfanyl)-1,3-benzoxazole5-chloro-2-methylsulfanyl-1,3-benzoxazole5-Chloro-2-methylthiobenzoxazole5-chloro-2-(methylthio)benzoxazoleMFCD01664162
Show more names
Benzoxazole, 5-chloro-2-(methylthio)-5-CHLORO-2-METHYLSULFANYL-BENZOOXAZOLEBRN 0511560NSC24976SCHEMBL4699848CHEMBL4540589DDQGNGANBLTNFD-UHFFFAOYSA-NALBB-004134
Database identifiers
- CAS
64037-25-8- PubChem CID
- 46398
- DTXSID
DTXSID20214046- ChEMBL
CHEMBL4540589- Nikkaji
- J67.906B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 87 · 87-89 °C(Solv: water (7732-18-5); methanol (67-56-1))
- Boiling point
- 310.4 · 310.4±34.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -0.66 · -0.66±0.10(Predicted)
Chemistry & industry
Suppliers5 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
1 records
Compound notes
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