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

• ChemBase ID: 53974
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: c1c(cc(cc1)/C=C/C(=O)C)Cl
• Canonical SMILES: CC(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C10H9ClO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-7H,1H3/b6-5+
• InChIKey: VWEPXSRBBXPYSM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3-chlorophenyl)but-3-en-2-one; 4-(3-chlorophenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(3-chlorophenyl)but-3-en-2-one; 4-(3-chlorophenyl)but-3-en-2-one
• Synonyms: (E)-4-(3-Chloro-phenyl)-but-3-en-2-one; 3-Chlorobezalacetone; 3-Chlorophenyl-3-buten-2-one; 3-Chlorobenzylideneacetone; (3-Chlorobenzylidene)acetone; 4-(3-Chlorophenyl)but-3-en-2-one; 3-氯亚苄基丙酮

Database IDs

• CAS Number: 20766-36-3
• MDL Number: MFCD00052851
• PubChem SID: 162058737
• PubChem CID: 5373975

CALCULATED PROPERTIES

• Acid pKa: 19.684946
• 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: 19.456244 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125°C/1mm; 123-125°C/1mm
• Flash Point: >110°C; >110°C(230°F)

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%