3-(4-bromophenyl)-1,2-oxazole

• ChemBase ID: 63470
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: n1c(c2ccc(Br)cc2)cco1
• Canonical SMILES: Brc1ccc(cc1)c1ccon1
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-6-12-11-9/h1-6H
• InChIKey: BZZNOXIJKCPQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1,2-oxazole
• IUPAC Traditional name: 3-(4-bromophenyl)-1,2-oxazole
• Synonyms: 3-(4-Bromophenyl)isoxazole; 3-(4-Bromophenyl)isoxazole; 3-(4-溴苯基)异噁唑

Database IDs

• CAS Number: 13484-04-3
• MDL Number: MFCD08446384
• PubChem SID: 162029209
• PubChem CID: 12647752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1396189
• LogD (pH = 7.4): 3.1396196
• Log P: 3.1396196
• Molar Refractivity: 49.887 cm^3
• Polarizability: 19.991108 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-104 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C9H6BrNO

DETAILS

Sigma Aldrich - 697028

Packaging
1 g in glass bottle