3-bromo-4-chlorobenzaldehyde

• ChemBase ID: 243887
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: c1(c(ccc(c1)C=O)Cl)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)Cl
• InChI: InChI=1S/C7H4BrClO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H
• InChIKey: AKDABJGHOOCVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chlorobenzaldehyde
• IUPAC Traditional name: 3-bromo-4-chlorobenzaldehyde
• Synonyms: 3-bromo-4-chlorobenzaldehyde

Database IDs

• CAS Number: 86265-88-5
• MDL Number: MFCD08059100
• PubChem SID: 164299797
• PubChem CID: 14049809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0585454
• LogD (pH = 7.4): 3.0585454
• Log P: 3.0585454
• Molar Refractivity: 45.0696 cm^3
• Polarizability: 17.051102 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%; 95+%; 97%