CAS 14442-12-7 3-Phenylisoxazole-5-carboxylic Acid (HCID 737474)

Substructure search Find similar structures

Basic information

CAS: 14442-12-7
Standard SMILES: O=C(O)c1cc(-c2ccccc2)no1
InChIKey: YGTFDJRCCBKLDM-UHFFFAOYSA-N
Molecular formula: C10H7NO3
Average molar mass: 189.17 g/mol
Monoisotopic mass: 189.04259308

Names & identifiers

Preferred name: 3-Phenylisoxazole-5-carboxylic Acid
IUPAC: 3-phenyl-1,2-oxazole-5-carboxylic acid
English name: 3-Phenyl-5-isoxazolecarboxylic acid
Molecular formula: C10H7NO3
Molecular weight: 189.17

Names & synonyms

3-phenylisoxazole-5-carboxylic acid14442-12-7DTXSID00353245RefChem:281807DTXCID50304308681-064-23-phenyl-1,2-oxazole-5-carboxylic acid3-Phenyl-5-isoxazolecarboxylic acid5-isoxazolecarboxylic acid, 3-phenyl-MFCD019360103-Phenyl-isoxazole-5-carboxylic acid5-Carboxy-3-phenylisoxazole

Show more names

AKOS B028629TIMTEC-BB SBB007338ART-CHEM-BB B0286293-phenyl-5-isoxazolecarboxylate3-Phenylisoxazole-5-carboxylicacid97%

3-Phenylisoxazole-5-carboxylicacidVTWSCHEMBL2123823-phenylisoxazole-5-carboxylicAKOS BC-1271orb3022748CHEMBL4089780SCHEMBL15904105

Database identifiers

CAS: 14442-12-7
PubChem CID: 737474
DTXSID: DTXSID00353245
ChEMBL: CHEMBL4089780
EC Number: 681-064-2
Nikkaji: J2.843.923G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 213

Physicochemical properties

Melting point: 159 · 159-163 °C(lit.)
Boiling point: 200 °C · 200°C
Density: 1.32 · 1.320±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 2.23 · 2.23±0.10(Predicted)
color: White to Yellow to Green
Sensitive: Moisture & Light Sensitive
InChI: 1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey: YGTFDJRCCBKLDM-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(no1)-c2ccccc2
CAS DataBase Reference: 14442 · 14442-12-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.