CAS 181144-26-3 Benzo[d]isoxazol-3-ylmethanol (HCID 53487461)

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Basic information

CAS: 181144-26-3
Standard SMILES: OCc1noc2ccccc12
InChIKey: NZBMDFKAIJJQJR-UHFFFAOYSA-N
Molecular formula: C8H7NO2
Average molar mass: 149.15 g/mol
Monoisotopic mass: 149.04767847

Names & identifiers

Preferred name: Benzo[d]isoxazol-3-ylmethanol
IUPAC: 1,2-benzoxazol-3-ylmethanol
English name: 3-HYDROXYMETHYLBENZO[D]ISOXAZOLE
Molecular formula: C8H7NO2
Molecular weight: 149.15

Names & synonyms

181144-26-3Benzo[d]isoxazol-3-ylmethanol3-Hydroxymethylbenzo[d]isoxazole1,2-BENZOXAZOL-3-YLMETHANOL1,2-Benzisoxazole-3-methanol(1,2-Benzoxazol-3-yl)methanolMFCD11707121benzoisoxazol-3-ylmethanolSCHEMBL995319SCHEMBL9935474SCHEMBL30174478DTXSID10705317

Show more names

NZBMDFKAIJJQJR-UHFFFAOYSA-NAKOS006346561AS-37930DA-30343CS-0171432F303174

Database identifiers

CAS: 181144-26-3
PubChem CID: 53487461
DTXSID: DTXSID10705317

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 140

Physicochemical properties

Boiling point: 320.2 · 320.2±17.0 °C(Predicted)
Density: 1.315 · 1.315±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.07 · 13.07±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338