1-chloro-6-methoxy-3,4-dihydronaphthalene-2-carbaldehyde

• ChemBase ID: 85996
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: ClC1=C(CCc2c1ccc(c2)OC)C=O
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)cc(cc2)OC
• InChI: InChI=1S/C12H11ClO2/c1-15-10-4-5-11-8(6-10)2-3-9(7-14)12(11)13/h4-7H,2-3H2,1H3
• InChIKey: BDKNTMQPRHCITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
• IUPAC Traditional name: 1-chloro-6-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
• Synonyms: 1-chloro-6-methoxy-3,4-dihydronaphthalene-2-carboxaldehyde

Database IDs

• MDL Number: MFCD00107295
• PubChem SID: 162073112
• PubChem CID: 11253050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.419108
• LogD (pH = 7.4): 2.419108
• Log P: 2.419108
• Molar Refractivity: 60.91 cm^3
• Polarizability: 22.979504 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true