3-phenyl-1,2-oxazol-5-amine

• ChemBase ID: 34742
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1c(noc1N)c1ccccc1
• Canonical SMILES: Nc1onc(c1)c1ccccc1
• InChI: InChI=1S/C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2
• InChIKey: HLOHVVZZMMMDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-phenyl-1,2-oxazol-5-amine
• Synonyms: 3-Phenyl-5-isoxazolamine; 3-Phenyl-1,2-oxazol-5-amine; (5-Amino-1,2-oxazol-3-yl)benzene; 5-Amino-3-phenylisoxazole; 5-Amino-3-phenylisoxazole; 3-phenyl-isoxazol-5-ylamine; 3-Phenyl-5-isoxazolamine; 3-phenylisoxazol-5-amine; 5-氨基-3-苯基异噁唑

Database IDs

• CAS Number: 4369-55-5
• MDL Number: MFCD00464114
• PubChem SID: 24883364; 160998049
• PubChem CID: 261201

CALCULATED PROPERTIES

• Acid pKa: 15.772787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6311312
• LogD (pH = 7.4): 1.6312307
• Log P: 1.6312319
• Molar Refractivity: 46.2179 cm^3
• Polarizability: 18.407892 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 109 - 111 °C; 109-114°C; 110-114 °C(lit.); 112 - 114°C
• Hydrophobicity(logP): 1.867

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C9H8N2O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 644978

Packaging
1, 5 g in glass bottle