4-(bromomethyl)benzaldehyde

• ChemBase ID: 92532
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: O=Cc1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)C=O
• InChI: InChI=1S/C8H7BrO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H,5H2
• InChIKey: XYPVBKDHERGKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)benzaldehyde
• IUPAC Traditional name: 4-(bromomethyl)benzaldehyde
• Synonyms: 4-(bromomethyl)benzaldehyde; 4-Formylbenzyl bromide; alpha-Bromo-4-formyltoluene; 4-(Bromomethyl)benzaldehyde 97%

Database IDs

• CAS Number: 51359-78-5
• MDL Number: MFCD08271963
• PubChem SID: 162079230
• PubChem CID: 11206421

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: 16.768908 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98.5-100°C

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive/Store under Argon

Product Information

• Purity: 97%