3-(4-methylphenyl)propanoic acid

• ChemBase ID: 3080
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(C(=O)O)Cc1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: LDYGRLNSOKABMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: @3-(P-tolyl)propionic acid; 3-(P-tolyl)propionic acid
• Synonyms: 3-(P-Tolyl)Propionic Acid; 3-(4-Methylphenyl)propionic acid; 4-Methylhydrocinnamic acid; 3-(p-Tolyl)propionic acid; 3-(4-Methylphenyl)propionic acid; 3-(4-methylphenyl)propanoic acid; 3-(p-Tolyl)propionic acid; 3-(4-甲基苯基)丙酸; 3-(4-甲苯)丙酸

Database IDs

• CAS Number: 1505-50-6
• EC Number: 216-132-9
• MDL Number: MFCD00016561
• Beilstein Number: 2046164
• PubChem SID: 46507137; 24847365; 160966524
• PubChem CID: 73927

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.848286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8304224
• LogD (pH = 7.4): 0.059515633
• Log P: 2.5689843
• Molar Refractivity: 47.0078 cm^3
• Polarizability: 18.123436 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -2.52
• Solubility (Water): 4.93e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 115-117°C; 115-118 °C(lit.); 118-120°C
• Hydrophobicity(logP): 2.402

Safety Information

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

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: CH3C6H4CH2CH2CO2H

DETAILS

DrugBank - DB03400

Drug information: experimental

Sigma Aldrich - 118265

Packaging
10 g in glass bottle