4-(4-chlorophenyl)-4-oxobutanoic acid

• ChemBase ID: 28635
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C(=O)(c1ccc(cc1)Cl)CCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CCC(=O)O
• InChI: InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: AHVASTJJVAYFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-4-oxobutanoic acid
• Synonyms: 3-(4-Chlorobenzoyl)propionic acid; 4-(4-Chlorophenyl)-4-oxobutanoic acid; 3-(4-氯苯甲酰)丙酸

Database IDs

• CAS Number: 3984-34-7
• EC Number: 223-627-3
• MDL Number: MFCD00002794
• Beilstein Number: 2104409
• PubChem SID: 160991942; 24867549
• PubChem CID: 77604

CALCULATED PROPERTIES

• Molar Refractivity: 52.1589 cm^3
• Polarizability: 20.194548 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.679902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14157896
• LogD (pH = 7.4): -1.3536581
• Log P: 1.9598007

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.); 128-130°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: ClC6H4COCH2CH2CO2H

DETAILS

Sigma Aldrich - 439924

Packaging
100 g in glass bottle
25 g in poly bottle