2,6-dichloro-3,4-dimethoxybenzaldehyde

• ChemBase ID: 151770
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: COc1cc(c(c(c1OC)Cl)C=O)Cl
• Canonical SMILES: COc1c(OC)cc(c(c1Cl)C=O)Cl
• InChI: InChI=1S/C9H8Cl2O3/c1-13-7-3-6(10)5(4-12)8(11)9(7)14-2/h3-4H,1-2H3
• InChIKey: FIHJBVMZUXYWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3,4-dimethoxybenzaldehyde
• IUPAC Traditional name: 2,6-dichloro-3,4-dimethoxybenzaldehyde
• Synonyms: 2,6-Dichloro-3,4-dimethoxybenzaldehyde; 2,6-二氯-3,4-二甲氧基苯甲醛

Database IDs

• CAS Number: 480439-30-3
• MDL Number: MFCD05865165
• PubChem SID: 24880500; 162245918
• PubChem CID: 16217243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.578495
• LogD (pH = 7.4): 2.578495
• Log P: 2.578495
• Molar Refractivity: 55.178 cm^3
• Polarizability: 21.181137 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Linear Formula: Cl2C6H(OCH3)2CHO

DETAILS

Sigma Aldrich - 569402

Packaging
1, 5 g in glass bottle