(3E)-4-(3,4-dichlorophenyl)but-3-en-2-one

• ChemBase ID: 101570
• Molecular Formular: C10H8Cl2O
• Molecular Mass: 215.07592
• Monoisotopic Mass: 213.99522024
• SMILES: c1(c(ccc(/C=C/C(=O)C)c1)Cl)Cl
• Canonical SMILES: CC(=O)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H8Cl2O/c1-7(13)2-3-8-4-5-9(11)10(12)6-8/h2-6H,1H3/b3-2+
• InChIKey: HSKXQSBYMAGOIH-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3,4-dichlorophenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(3,4-dichlorophenyl)but-3-en-2-one
• Synonyms: 4-(3,4-dichlorophenyl)but-3-en-2-one

Database IDs

• CAS Number: 74546-02-4
• MDL Number: MFCD00052849
• PubChem SID: 162086805
• PubChem CID: 5795072

CALCULATED PROPERTIES

• Acid pKa: 19.685654
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6738012
• LogD (pH = 7.4): 3.6738012
• Log P: 3.6738012
• Molar Refractivity: 56.2206 cm^3
• Polarizability: 21.371954 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%