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

• ChemBase ID: 143457
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1cc(ccc1c1cnoc1N)Br
• Canonical SMILES: Brc1ccc(cc1)c1cnoc1N
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,11H2
• InChIKey: DHBUAOKIJSWCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-1,2-oxazol-5-amine
• Synonyms: 4-(4-Bromophenyl)-isoxazole-5-yl amine; 5-Amino-4-(4-bromophenyl)isoxazole; 4-(4-溴苯基)异噁唑-5-基胺; 5-氨基-4-(4-溴苯基)异噁唑

Database IDs

• CAS Number: 925007-32-5
• MDL Number: MFCD08446429
• PubChem SID: 162237676
• PubChem CID: 26597017

CALCULATED PROPERTIES

• Acid pKa: 15.857496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0141006
• LogD (pH = 7.4): 2.014134
• Log P: 2.0141342
• Molar Refractivity: 54.2127 cm^3
• Polarizability: 21.153791 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7BrN2O

DETAILS

Sigma Aldrich - 708399

Packaging
1 g in glass bottle