2-chloro-4,5-dimethoxybenzaldehyde

• ChemBase ID: 53546
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1OC)Cl
• InChI: InChI=1S/C9H9ClO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
• InChIKey: KTLBJNXLHDMIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-chloro-4,5-dimethoxybenzaldehyde
• Synonyms: 2-Chloro-4,5-dimethoxybenzaldehyde

Database IDs

• CAS Number: 18093-05-5
• MDL Number: MFCD00461433
• PubChem SID: 162058309
• PubChem CID: 279351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9744503
• LogD (pH = 7.4): 1.9744503
• Log P: 1.9744503
• Molar Refractivity: 50.3732 cm^3
• Polarizability: 19.19713 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false