3-chloro-4-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 311535
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(c(cc(C=O)cc1)Cl)OC(C)C
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OC(C)C
• InChI: InChI=1S/C10H11ClO2/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-7H,1-2H3
• InChIKey: QRNHTYNFCASAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-4-isopropoxybenzaldehyde
• Synonyms: 3-chloro-4-isopropoxybenzaldehyde

Database IDs

• CAS Number: 58236-92-3
• MDL Number: MFCD02629659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9055045
• LogD (pH = 7.4): 2.9055045
• Log P: 2.9055045
• Molar Refractivity: 53.0774 cm^3
• Polarizability: 20.320658 Å^3
• Polar Surface Area: 26.3 Å^2