4-chloro-2-methylbenzaldehyde

• ChemBase ID: 294075
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: O=Cc1ccc(Cl)cc1C
• Canonical SMILES: O=Cc1ccc(cc1C)Cl
• InChI: InChI=1S/C8H7ClO/c1-6-4-8(9)3-2-7(6)5-10/h2-5H,1H3
• InChIKey: YLXSEAVHGJWSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylbenzaldehyde
• IUPAC Traditional name: 4-chloro-2-methylbenzaldehyde
• Synonyms: 4-Chloro-2-methylbenzaldehyde

Database IDs

• CAS Number: 40137-29-9
• PubChem SID: 180679606
• PubChem CID: 2757658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8032143
• LogD (pH = 7.4): 2.8032143
• Log P: 2.8032143
• Molar Refractivity: 42.488 cm^3
• Polarizability: 15.856727 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%