3-(4-bromophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 40945
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1c(noc1N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: RKWRDXQHQYRFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-bromophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-Bromophenyl)isoxazol-5-amine; 5-Amino-3-(4-bromophenyl)isoxazole; 3-(4-Bromophenyl)-5-isoxazolamine

Database IDs

• CAS Number: 119162-53-7
• MDL Number: MFCD06199354
• PubChem SID: 162045708
• PubChem CID: 5204254

CALCULATED PROPERTIES

• Acid pKa: 15.772372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3998857
• LogD (pH = 7.4): 2.3999834
• Log P: 2.3999846
• Molar Refractivity: 53.8407 cm^3
• Polarizability: 21.152933 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163 °C; 160-163°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%