3-chloro-5-ethyl-2-methoxybenzaldehyde

• ChemBase ID: 50147
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(c(c(cc(c1)CC)Cl)OC)C=O
• Canonical SMILES: O=Cc1cc(CC)cc(c1OC)Cl
• InChI: InChI=1S/C10H11ClO2/c1-3-7-4-8(6-12)10(13-2)9(11)5-7/h4-6H,3H2,1-2H3
• InChIKey: RBBOLYJQVGNAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethyl-2-methoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-ethyl-2-methoxybenzaldehyde
• Synonyms: 3-Chloro-5-ethyl-2-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246202
• PubChem SID: 162054910
• PubChem CID: 53409731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0901117
• LogD (pH = 7.4): 3.0901117
• Log P: 3.0901117
• Molar Refractivity: 53.5522 cm^3
• Polarizability: 20.24691 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false