(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enal

• ChemBase ID: 307196
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c1(/C=C(/C=O)\C)c(ccc(c1)Cl)O
• Canonical SMILES: C/C(=C\c1cc(Cl)ccc1O)/C=O
• InChI: InChI=1S/C10H9ClO2/c1-7(6-12)4-8-5-9(11)2-3-10(8)13/h2-6,13H,1H3/b7-4+
• InChIKey: BHOJOPIJARRCBE-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enal
• IUPAC Traditional name: (2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enal
• Synonyms: (2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylacrylaldehyde

Database IDs

• CAS Number: 443872-86-4
• MDL Number: MFCD02628428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6728315
• LogD (pH = 7.4): 2.623411
• Log P: 2.6734998
• Molar Refractivity: 53.2773 cm^3
• Polarizability: 20.068491 Å^3
• Polar Surface Area: 37.3 Å^2