3-chloro-2-methoxy-5-methylbenzaldehyde

• ChemBase ID: 50143
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(c(c(cc(c1)C)Cl)OC)C=O
• Canonical SMILES: O=Cc1cc(C)cc(c1OC)Cl
• InChI: InChI=1S/C9H9ClO2/c1-6-3-7(5-11)9(12-2)8(10)4-6/h3-5H,1-2H3
• InChIKey: NYSLYFRBGINRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxy-5-methylbenzaldehyde
• IUPAC Traditional name: 3-chloro-2-methoxy-5-methylbenzaldehyde
• Synonyms: 3-Chloro-2-methoxy-5-methylbenzaldehyde

Database IDs

• MDL Number: MFCD06246301
• PubChem SID: 162054906
• PubChem CID: 53409729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6455429
• LogD (pH = 7.4): 2.6455429
• Log P: 2.6455429
• Molar Refractivity: 48.9512 cm^3
• Polarizability: 18.413939 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false