4-(3,4-dichlorophenyl)benzaldehyde

• ChemBase ID: 43166
• Molecular Formular: C13H8Cl2O
• Molecular Mass: 251.10802
• Monoisotopic Mass: 249.99522024
• SMILES: c1(cc(c(cc1)Cl)Cl)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl2O/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10/h1-8H
• InChIKey: OMFFUMDRNYYSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)benzaldehyde
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)benzaldehyde
• Synonyms: 3',4'-Dichloro[1,1'-biphenyl]-4-carbaldehyde; 4-(3,4-Dichlorophenyl)benzaldehyde; 3',4'-Dichloro-4-formylbiphenyl; 3',4'-Dichloro-[1,1'-biphenyl]-4-carboxaldehyde

Database IDs

• CAS Number: 50670-78-5
• MDL Number: MFCD03002047
• PubChem SID: 162047929
• PubChem CID: 2758153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.541063
• LogD (pH = 7.4): 4.541063
• Log P: 4.541063
• Molar Refractivity: 67.3878 cm^3
• Polarizability: 26.922293 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98 °C; 95-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%