2-(2-chlorophenyl)-2-methylpropanal

• ChemBase ID: 291582
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: CC(C)(c1ccccc1Cl)C=O
• Canonical SMILES: O=CC(c1ccccc1Cl)(C)C
• InChI: InChI=1S/C10H11ClO/c1-10(2,7-12)8-5-3-4-6-9(8)11/h3-7H,1-2H3
• InChIKey: HETBONPDAKNQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-methylpropanal
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-methylpropanal
• Synonyms: 2-(2-Chlorophenyl)-2-methylpropanal

Database IDs

• CAS Number: 484001-11-8
• MDL Number: MFCD16302265
• PubChem SID: 180677113
• PubChem CID: 12022195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1554232
• LogD (pH = 7.4): 3.1554232
• Log P: 3.1554232
• Molar Refractivity: 50.3205 cm^3
• Polarizability: 19.626493 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%