CAS 1006-67-3 Isoxazole, 5-phenyl- (HCID 136800)

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Basic information

CAS: 1006-67-3
Standard SMILES: c1ccc(-c2ccno2)cc1
InChIKey: BXQDLEHCXQQSCH-UHFFFAOYSA-N
Molecular formula: C9H7NO
Average molar mass: 145.16 g/mol
Monoisotopic mass: 145.05276384

Names & identifiers

Preferred name: Isoxazole, 5-phenyl-
IUPAC: 5-phenyl-1,2-oxazole
English name: 5-Phenylisoxazole
Molecular formula: C9H7NO
Molecular weight: 145.16

Names & synonyms

1006-67-3Isoxazole, 5-phenyl-NSC 195338DTXSID20143423RefChem:150157DTXCID70659145-phenylisoxazole5-phenyl-1,2-oxazoleMFCD000900385-Phenylisoxazol5-Phenyl-isoxazoleCHEMBL81948

Show more names

BUTTPARK 81\09-551-(Isoxazol-5-yl)benzene

SCHEMBL1366315-Phenylisoxazole, AldrichCPRBDBM50078826AKOS009158038SY050781CS-0034428P2309EN300-123975

Database identifiers

CAS: 1006-67-3
PubChem CID: 136800
DTXSID: DTXSID20143423
ChEMBL: CHEMBL81948
EC Number: 695-480-7
Nikkaji: J376.653E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 22 °C · 22°C(lit.)
Boiling point: 260 °C · 260°C(lit.)
Density: 1.138 g/cm3 · 1.138 g/cm3(Temp: 24 °C)
storage temp.: 2 · 2-8°C
form: powder to lump to clear liquid
pka: -3.02 · -3.02±0.50(Predicted)
color: White or Colorless to Almost white or Almost colorless
λmax: 260 nm · 260nm(EtOH)(lit.)
InChI: 1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H
InChIKey: BXQDLEHCXQQSCH-UHFFFAOYSA-N
SMILES: c1ccc(cc1)-c2ccno2
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.