4-bromo-3-chlorobenzaldehyde

• ChemBase ID: 287596
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: Clc1c(Br)ccc(C=O)c1
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H4BrClO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: LDYVDYZLCRUOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120077-69-2
• MDL Number: MFCD08059110
• PubChem SID: 180673127
• PubChem CID: 14049806

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: 17.049488 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%