4-chloro-2,6-dimethylbenzaldehyde

• ChemBase ID: 243603
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: c1(c(cc(cc1C)Cl)C)C=O
• Canonical SMILES: O=Cc1c(C)cc(cc1C)Cl
• InChI: InChI=1S/C9H9ClO/c1-6-3-8(10)4-7(2)9(6)5-11/h3-5H,1-2H3
• InChIKey: GRVCMDLDRVEOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethylbenzaldehyde
• IUPAC Traditional name: 4-chloro-2,6-dimethylbenzaldehyde
• Synonyms: 4-chloro-2,6-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD11846957
• PubChem SID: 164299513
• PubChem CID: 18406975

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3166356
• LogD (pH = 7.4): 3.3166356
• Log P: 3.3166356
• Molar Refractivity: 47.5292 cm^3
• Polarizability: 17.619442 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.329

Product Information

• Purity: 95%