CAS 6455-31-8 5-Phenyl-1,2-oxazol-3-amine (HCID 3620792)

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Basic information

CAS: 6455-31-8
Standard SMILES: Nc1cc(-c2ccccc2)on1
InChIKey: YZEWHEPWBIADPY-UHFFFAOYSA-N
Molecular formula: C9H8N2O
Average molar mass: 160.17 g/mol

Names & identifiers

Preferred name: 5-Phenyl-1,2-oxazol-3-amine
IUPAC: 5-phenyl-1,2-oxazol-3-amine
English name: 3-Isoxazolamine,5-phenyl-(9CI)
Molecular formula: C9H8N2O
Molecular weight: 160.17

Names & synonyms

6455-31-85-phenyl-1,2-oxazol-3-amineRefChem:537648809-685-85-phenylisoxazol-3-amine3-amino-5-phenylisoxazole3-Isoxazolamine,5-phenyl-(9CI)MFCD009568963-Isoxazolamine, 5-phenyl-3-Amino-5-phenylisoxazol5-phenyl-3-aminoisoxazole5-phenyl-isoxazol-3-ylamine

Show more names

JR-9575, 5-Phenylisoxazol-3-amine, 97%

SCHEMBL1013006CHEMBL3276961YZEWHEPWBIADPY-UHFFFAOYSA-NGAA455315-Phenylisoxazol-3-amine, AldrichCPRAKOS012111187BS-13712DB-331087

Database identifiers

CAS: 6455-31-8
PubChem CID: 3620792
ChEMBL: CHEMBL3276961
EC Number: 809-685-8
Nikkaji: J81.223D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

Melting point: 139 · 139-139.5 °C
Boiling point: 379.3 · 379.3±30.0 °C(Predicted)
Density: 1.204 · 1.204±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 2.02 · 2.02±0.10(Predicted)
form: liquid
Appearance: White to yellow Solid
InChI: 1S/C9H8N2O/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
InChIKey: YZEWHEPWBIADPY-UHFFFAOYSA-N
SMILES: Nc1cc(on1)-c2ccccc2
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 305 · P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 69 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.