2-(bromomethyl)-6-chlorobenzaldehyde

• ChemBase ID: 71205
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: C(=O)c1c(cccc1Cl)CBr
• Canonical SMILES: BrCc1cccc(c1C=O)Cl
• InChI: InChI=1S/C8H6BrClO/c9-4-6-2-1-3-8(10)7(6)5-11/h1-3,5H,4H2
• InChIKey: NUNAJBBOGNCZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-6-chlorobenzaldehyde
• IUPAC Traditional name: 2-(bromomethyl)-6-chlorobenzaldehyde
• Synonyms: 2-(Bromomethyl)-6-chlorobenzaldehyde

Database IDs

• MDL Number: MFCD18205534
• PubChem SID: 162036807
• PubChem CID: 71299212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0625303
• LogD (pH = 7.4): 3.0625303
• Log P: 3.0625303
• Molar Refractivity: 50.2972 cm^3
• Polarizability: 18.75628 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false