3-Hydroxy-1,2-benzisoxazole

HCID 210830

Notes Reactions

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Basic information

CAS: 21725-69-9
Standard SMILES: O=c1[nH]oc2ccccc12
InChIKey: QLDQYRDCPNBPII-UHFFFAOYSA-N
Molecular formula: C7H5NO2
Average molar mass: 135.12 g/mol
Monoisotopic mass: 135.0320284

Names & identifiers

Preferred name: 3-Hydroxy-1,2-benzisoxazole
IUPAC: 1,2-benzoxazol-3-one
English name: Benzo[d]isoxazol-3-ol
Molecular formula: C7H5NO2
Molecular weight: 135.12

Names & synonyms

3-Hydroxy-1,2-benzisoxazoleRefChem:411293benzo[d]isoxazol-3-ol21725-69-91,2-Benzisoxazol-3(2H)-one1,2-benzoxazol-3-ol3-Hydroxybenzisoxazole1,2-benzoxazol-3-one1,2-Benzisoxazol-3-olMFCD001250301,2-Benzisoxazolin-3-oneNSC683715

Show more names

benzo[d]isoxazol-3(2H)-oneBUTTPARK 43\57-21

CHEMBL444173benzisoxazolonehydroxybenzisoxazole9EW3-hydroxy benzisoxazolebenzo[d]isoxazol-3-oneSCHEMBL578773-Hydroxybenzisoxazole, 97%

Database identifiers

CAS: 21725-69-9
PubChem CID: 210830
DTXSID: DTXSID80176116
ChEMBL: CHEMBL444173
ChEBI: CHEBI:194613
EC Number: 672-845-9
Nikkaji: J307.751I

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 140 · 140-142°C
Density: 1.323 · 1.323±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.55 · 13.55±0.20(Predicted)
form: powder
color: Pale orange
InChI: 1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChIKey: QLDQYRDCPNBPII-UHFFFAOYSA-N
SMILES: Oc1noc2ccccc12
CAS DataBase Reference: 21725 · 21725-69-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
RTECS: 4933500 · DE4933500
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids