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

• ChemBase ID: 81243
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: O=C(/C=C/c1ccc(cc1)Cl)C
• Canonical SMILES: CC(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3
• InChIKey: UUKRKWJGNHNTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-chlorophenyl)but-3-en-2-one; 4-(4-chlorophenyl)but-3-en-2-one
• IUPAC Traditional name: 4-chlorocinnamoyl; 4-(4-chlorophenyl)but-3-en-2-one
• Synonyms: 4-(4-chlorophenyl)but-3-en-2-one; 4-(4-Chlorophenyl)-3-buten-2-one; 4-Chlorobenzylideneacetone; 4-氯苯亚甲基丙酮

Database IDs

• CAS Number: 3160-40-5
• EC Number: 221-610-5
• MDL Number: MFCD00018790
• Beilstein Number: 1100204
• PubChem SID: 24878887; 162068362
• PubChem CID: 736572

CALCULATED PROPERTIES

• Acid pKa: 19.684555
• 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: 19.454529 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 55-60°C; 58-62 °C(lit.)
• Boiling Point: 145-147°C/5mm
• Absorption Wavelength: λmax 699 nm in chloronaphthalene

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H4CH=CHCOCH3

DETAILS

Sigma Aldrich - 546313

Packaging
5 g in glass bottle