3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 52486
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(CCc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
• InChIKey: FIUFLISGGHNPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(p-anisyl)acetic acid
• Synonyms: 3-(4-Methoxyphenyl)propionic acid; 4-Methoxyhydrocinnamic acid; 3-(4-Methoxyphenyl)propionic acid; 3-(4-methoxyphenyl)propanoic acid; 4-甲氧基氢化肉桂酸; 3-(4-甲氧基苯基)丙酸

Database IDs

• CAS Number: 1929-29-9
• EC Number: 217-678-0
• MDL Number: MFCD00002777
• Beilstein Number: 1953326
• PubChem SID: 24883876; 162057249; 24896724
• PubChem CID: 95750

CALCULATED PROPERTIES

• Log P: 1.8978915
• Molar Refractivity: 48.4298 cm^3
• Polarizability: 18.887913 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.3099494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.682655
• LogD (pH = 7.4): -1.0578357

PROPERTIES

Physical Property

• Melting Point: 100-104 °C; 102-104°C; 102-106°C; 98 - 100°C; 98-100 °C(lit.)
• Hydrophobicity(logP): 1.822

Safety Information

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

Product Information

• Purity: ≥98.0% (T); 95%; 98%
• Grade: purum
• Linear Formula: CH3OC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - M23527

Packaging
10, 25, 100 g in poly bottle