CAS 15112-41-1 1,3-Benzoxazole-5-carboxylic acid (HCID 19006767)

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Basic information

CAS: 15112-41-1
Standard SMILES: O=C(O)c1ccc2ocnc2c1
InChIKey: WJBOXEGAWJHKIM-UHFFFAOYSA-N
Molecular formula: C8H5NO3
Average molar mass: 163.13 g/mol
Monoisotopic mass: 163.02694302

Names & identifiers

Preferred name: 1,3-Benzoxazole-5-carboxylic acid
IUPAC: 1,3-benzoxazole-5-carboxylic acid
English name: 1,3-BENZOXAZOLE-5-CARBOXYLIC ACID
Molecular formula: C8H5NO3
Molecular weight: 163.13

Names & synonyms

15112-41-11,3-BENZOXAZOLE-5-CARBOXYLIC ACIDDTXSID50597314RefChem:218001DTXCID60548074Benzo[d]oxazole-5-carboxylic acidBENZOXAZOLE-5-CARBOXYLIC ACID5-Benzoxazolecarboxylic acidMFCD09954950benzooxazol-5-carboxylic acidSCHEMBL703854F2191-0013

Show more names

OTAVA-BB 10232151,3-benzoxazole-5-carboxylic acid、 5-Benzoxazolecarboxylic acid

AMY20441A884107SCHEMBL3856893SCHEMBL15902159AKOS00624benzo[d]oxazole-5-carboxylicacidWJBOXEGAWJHKIM-UHFFFAOYSA-N1,3-benzoxazol-5-carboxylic acid

Database identifiers

CAS: 15112-41-1
PubChem CID: 19006767
DTXSID: DTXSID50597314
EC Number: 981-472-3

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 195

Physicochemical properties

Melting point: 241 · 241-242℃
Boiling point: 350.1 · 350.1±15.0 °C(Predicted)
Density: 1.455 · 1.455
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.5 · 3.50±0.30(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C8H5NO3/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
InChIKey: WJBOXEGAWJHKIM-UHFFFAOYSA-N
SMILES: O1C2=CC=C(C(O)=O)C=C2N=C1
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501