3-(bromomethyl)benzaldehyde

• ChemBase ID: 77304
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: BrCc1cc(ccc1)C=O
• Canonical SMILES: BrCc1cccc(c1)C=O
• InChI: InChI=1S/C8H7BrO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2
• InChIKey: OEPGAYXSRGROSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)benzaldehyde
• IUPAC Traditional name: 3-(bromomethyl)benzaldehyde
• Synonyms: 3-(Bromomethyl)benzaldehyde 97%; 3-(bromomethyl)benzaldehyde

Database IDs

• CAS Number: 82072-23-9
• MDL Number: MFCD06797497
• PubChem SID: 162042177
• PubChem CID: 7127825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4584856
• LogD (pH = 7.4): 2.4584856
• Log P: 2.4584856
• Molar Refractivity: 45.4924 cm^3
• Polarizability: 16.768948 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%