3-(chloromethyl)-4-methoxybenzaldehyde

• ChemBase ID: 24640
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(c(ccc(c1)C=O)OC)CCl
• Canonical SMILES: ClCc1cc(C=O)ccc1OC
• InChI: InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3
• InChIKey: LNKDOOILNUKDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(chloromethyl)-4-methoxybenzaldehyde
• Synonyms: 3-(Chloromethyl)-4-methoxybenzaldehyde

Database IDs

• CAS Number: 52577-09-0
• MDL Number: MFCD00995681
• PubChem SID: 160987947
• PubChem CID: 104237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.115319
• LogD (pH = 7.4): 2.115319
• Log P: 2.115319
• Molar Refractivity: 48.9721 cm^3
• Polarizability: 18.416023 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.341

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%