(3E)-4-(2-chlorophenyl)but-3-en-2-one

• ChemBase ID: 54100
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: c1ccc(c(c1)/C=C/C(=O)C)Cl
• Canonical SMILES: CC(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C10H9ClO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
• InChIKey: FHDSETHROOWFCQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(2-chlorophenyl)but-3-en-2-one; 4-(2-chlorophenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(2-chlorophenyl)but-3-en-2-one; 4-(2-chlorophenyl)but-3-en-2-one
• Synonyms: (E)-4-(2-Chloro-phenyl)-but-3-en-2-one; 4-(2-Chlorophenyl)but-3-en-2-one

Database IDs

• CAS Number: 20766-37-4
• MDL Number: MFCD00084971
• PubChem SID: 162058863
• PubChem CID: 5372820

CALCULATED PROPERTIES

• Acid pKa: 19.67489
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0697565
• LogD (pH = 7.4): 3.0697565
• Log P: 3.0697565
• Molar Refractivity: 51.4158 cm^3
• Polarizability: 19.461811 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under inert gas
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%