5-bromo-1,3-benzoxazole

• ChemBase ID: 43122
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: n1c2cc(ccc2oc1)Br
• Canonical SMILES: Brc1ccc2c(c1)nco2
• InChI: InChI=1S/C7H4BrNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
• InChIKey: PGOGTWDYLFKOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-1,3-benzoxazole
• Synonyms: 5-Bromo-1,3-benzoxazole; 5-Bromobenzo[d]oxazole; 5-bromobenzooxazole

Database IDs

• CAS Number: 132244-31-6; 13222-31-6
• MDL Number: MFCD03095026
• PubChem SID: 162047885
• PubChem CID: 21749504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0886168
• LogD (pH = 7.4): 2.088618
• Log P: 2.088618
• Molar Refractivity: 40.3459 cm^3
• Polarizability: 16.611048 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40 °C; 38-40°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%