4-chloro-3-methylbenzaldehyde

• ChemBase ID: 248796
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: c1(c(ccc(c1)C=O)Cl)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C8H7ClO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
• InChIKey: XEBIOIKLNGZROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylbenzaldehyde
• IUPAC Traditional name: 4-chloro-3-methylbenzaldehyde
• Synonyms: 4-chloro-3-methylbenzaldehyde

Database IDs

• CAS Number: 101349-71-7
• MDL Number: MFCD02261736
• PubChem SID: 164304706
• PubChem CID: 2757659

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: 15.855552 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%; 98%