3-(4-chlorophenyl)propanoic acid

• ChemBase ID: 9691
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1c(ccc(c1)CCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
• InChIKey: BBSLOKZINKEUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)propanoic acid
• Synonyms: 3-(4-Chlorophenyl)propionic acid; 3-(4-Chlorophenyl)propanoic acid; p-Chlorohydrocinnamic acid; 3-(4-Chlorophenyl)propionic acid; P-CHLOROHYDROCINNAMIC ACID; 4-Chlorohydrocinnamic acid; 对氯苯丙酸; 3-(4-氯苯基)丙酸

Database IDs

• CAS Number: 2019-34-3
• MDL Number: MFCD00016555
• PubChem SID: 24883707; 160972998
• PubChem CID: 123137

CALCULATED PROPERTIES

• Acid pKa: 4.020096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1694095
• LogD (pH = 7.4): -0.48782277
• Log P: 2.6596074
• Molar Refractivity: 46.7714 cm^3
• Polarizability: 18.252655 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C; 120 - 122°C; 123-125°C; 127-131 °C(lit.); 127-131°C
• Hydrophobicity(logP): 2.616

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 95%; 97%; 98%
• Linear Formula: ClC6H4CH2CH2CO2H

DETAILS

MP Biomedicals - 05208216

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 656151

Packaging
1, 5 g in glass bottle