3-chloro-4,5-dimethoxybenzaldehyde

• ChemBase ID: 151769
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: COc1cc(cc(c1OC)Cl)C=O
• Canonical SMILES: COc1cc(C=O)cc(c1OC)Cl
• InChI: InChI=1S/C9H9ClO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3
• InChIKey: AMZCHEDPEAQEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-4,5-dimethoxybenzaldehyde
• Synonyms: 3-Chloro-4,5-dimethoxybenzaldehyde; 3-chloro-4,5-dimethoxybenzaldehyde; 3-氯-4,5-二甲氧基苯甲醛

Database IDs

• CAS Number: 18268-68-3
• MDL Number: MFCD02256335
• PubChem SID: 24880499; 162245917
• PubChem CID: 240052

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: 19.208324 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)
• Hydrophobicity(logP): 1.949

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H2(OCH3)2CHO

DETAILS

Sigma Aldrich - 569399

Packaging
1, 5 g in glass bottle