3-(4-chlorophenyl)-2-methylprop-2-enal

• ChemBase ID: 242971
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C(=C(\C=O)/C)/c1ccc(Cl)cc1
• Canonical SMILES: O=C/C(=C/c1ccc(cc1)Cl)/C
• InChI: InChI=1S/C10H9ClO/c1-8(7-12)6-9-2-4-10(11)5-3-9/h2-7H,1H3
• InChIKey: IQJAMSUNWQAPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-methylprop-2-enal
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-methylprop-2-enal
• Synonyms: 3-(4-chlorophenyl)-2-methylprop-2-enal

Database IDs

• MDL Number: MFCD19313873
• PubChem SID: 164298881
• PubChem CID: 11105967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.977065
• LogD (pH = 7.4): 2.977065
• Log P: 2.977065
• Molar Refractivity: 51.2964 cm^3
• Polarizability: 19.454416 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.071

Product Information

• Purity: 95%