2-(3,4-dichlorophenyl)benzaldehyde

• ChemBase ID: 43167
• Molecular Formular: C13H8Cl2O
• Molecular Mass: 251.10802
• Monoisotopic Mass: 249.99522024
• SMILES: c1(c2c(C=O)cccc2)cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1ccccc1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl2O/c14-12-6-5-9(7-13(12)15)11-4-2-1-3-10(11)8-16/h1-8H
• InChIKey: CMBZZYKUZBAYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)benzaldehyde
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)benzaldehyde
• Synonyms: 2-(3,4-Dichlorophenyl)benzaldehyde; 3',4'-Dichloro-2-formylbiphenyl; 3',4'-Dichloro-[1,1'-biphenyl]-2-carboxaldehyde; 3',4'-Dichloro[1,1'-biphenyl]-2-carbaldehyde

Database IDs

• MDL Number: MFCD08443964
• PubChem SID: 162047930
• PubChem CID: 16768522

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: 26.925875 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%