(2E)-3-(3-bromophenyl)prop-2-enal

• ChemBase ID: 70838
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: C(=O)/C=C/c1cc(ccc1)Br
• Canonical SMILES: O=C/C=C/c1cccc(c1)Br
• InChI: InChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+
• InChIKey: QICJGJJHIQBWJR-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-bromophenyl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(3-bromophenyl)prop-2-enal
• Synonyms: 3-(3-Bromophenyl)acrylaldehyde

Database IDs

• CAS Number: 15185-59-8
• PubChem SID: 162036547
• PubChem CID: 5823756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7462227
• LogD (pH = 7.4): 2.7462227
• Log P: 2.7462227
• Molar Refractivity: 49.7573 cm^3
• Polarizability: 18.509653 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%