3-Hydroxymethyl-3H-benzooxazole-2-thione
Basic information
- CAS
3161-58-8- Standard SMILES
OCn1c(=S)oc2ccccc21- InChIKey
ZKEHNZSMDNNRND-UHFFFAOYSA-N- Molecular formula
- C8H7NO2S
- Average molar mass
- 181.21 g/mol
- Monoisotopic mass
- 181.01974964
Names & identifiers
- Preferred name
- 3-Hydroxymethyl-3H-benzooxazole-2-thione
- IUPAC
- 3-(hydroxymethyl)-1,3-benzoxazole-2-thione
- English name
- 3-(hydroxymethyl)-1,3-benzoxazole-2-thione
- Molecular formula
- C8H7NO2S
- Molecular weight
- 181.21
Names & synonyms
STK528654AKOS0030005213-(hydroxymethyl)benzo[d]oxazole-2(3H)-thione3-HYDROXYMETHYL-3H-BENZOOXAZOLE-2-THIONE3-(hydroxymethyl)-1,3-benzoxazole-2(3H)-thione3-(hydroxymethyl)-1,3-benzoxazole-2-thione2(3H)-Benzoxazolethione, 3-(hydroxymethyl)-
Database identifiers
- CAS
3161-58-8- PubChem CID
- 854166
- EC Number
- 149-611-5
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 64.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 129 · 129-130 °C
- Boiling point
- 312.5 · 312.5±44.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 12.53 · 12.53±0.10(Predicted)
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Compound notes
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