2-bromo-5-chlorobenzaldehyde

• ChemBase ID: 70142
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: C(=O)c1c(ccc(c1)Cl)Br
• Canonical SMILES: O=Cc1cc(Cl)ccc1Br
• InChI: InChI=1S/C7H4BrClO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H
• InChIKey: IIISHLMCTDMUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chlorobenzaldehyde
• IUPAC Traditional name: 2-bromo-5-chlorobenzaldehyde
• Synonyms: 2-Bromo-5-chlorobenzaldehyde

Database IDs

• CAS Number: 174265-12-4
• MDL Number: MFCD00462870
• PubChem SID: 162035867
• PubChem CID: 15391279

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: 17.036478 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66°C
• Hydrophobicity(logP): 3.237

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 99%