3-chloro-5-methoxybenzaldehyde

• ChemBase ID: 294384
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=Cc1cc(OC)cc(Cl)c1
• Canonical SMILES: COc1cc(C=O)cc(c1)Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-8-3-6(5-10)2-7(9)4-8/h2-5H,1H3
• InChIKey: BMSBBELFYSUAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-methoxybenzaldehyde
• Synonyms: 3-Chloro-5-methoxybenzaldehyde

Database IDs

• CAS Number: 164650-68-4
• MDL Number: MFCD08234653
• PubChem SID: 180679915
• PubChem CID: 21904633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1321216
• LogD (pH = 7.4): 2.1321216
• Log P: 2.1321216
• Molar Refractivity: 43.91 cm^3
• Polarizability: 16.638388 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%