3,5-dichloro-2-methoxybenzaldehyde

• ChemBase ID: 15433
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OC)Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H3
• InChIKey: OYKSTJSVNQYCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-methoxybenzaldehyde
• IUPAC Traditional name: 3,5-dichloro-2-methoxybenzaldehyde
• Synonyms: 3,5-Dichloro-2-methoxybenzaldehyde

Database IDs

• CAS Number: 76008-04-3
• MDL Number: MFCD00629322
• PubChem SID: 160978740
• PubChem CID: 3597540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7361662
• LogD (pH = 7.4): 2.7361662
• Log P: 2.7361662
• Molar Refractivity: 48.7148 cm^3
• Polarizability: 18.59208 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.025

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%