4-bromo-2-chlorobenzaldehyde

• ChemBase ID: 67314
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: C(=O)c1c(cc(cc1)Br)Cl
• Canonical SMILES: O=Cc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H4BrClO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
• InChIKey: DHGPLNJITGVCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorobenzaldehyde
• IUPAC Traditional name: 4-bromo-2-chlorobenzaldehyde
• Synonyms: 2-Chloro-4-bromobenzaldehyde; 4-Bromo-2-chlorobenzaldehyde; 4-Bromo-2-chlorobenzaldehyde; 4-溴-2-氯苯甲醛

Database IDs

• CAS Number: 158435-41-7
• MDL Number: MFCD08741413
• PubChem SID: 162033050
• PubChem CID: 14109109

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: 17.04792 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.237

Safety Information

• Storage Warning: Air Sensitive; Corrosive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%