3-(2-methoxyphenyl)propanoic acid

• ChemBase ID: 34724
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(CCc1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1CCC(=O)O
• InChI: InChI=1S/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: XSZSNLOPIWWFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)propanoic acid
• Synonyms: 2-METHOXYHYDROCINNAMIC ACID; 3-(2-Methoxyphenyl)propanoic acid; β-(o-METHOXYPHENYL)PROPIONIC ACID; 2-Methoxyhydrocinnamic acid; 3-(2-Methoxyphenyl)propionic acid; 3-(2-METHOXYPHENYL)PROPIONIC ACID; 2-甲氧基氢化肉桂酸; 3-(2-甲氧基苯基)丙酸

Database IDs

• CAS Number: 6342-77-4; 495-78-3
• EC Number: 228-738-0
• MDL Number: MFCD00002772
• Beilstein Number: 2097012
• PubChem SID: 160998031; 24896723; 24883873
• PubChem CID: 80652

CALCULATED PROPERTIES

• Acid pKa: 4.3121586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68471956
• LogD (pH = 7.4): -1.0562165
• Log P: 1.8978915
• Molar Refractivity: 48.4298 cm^3
• Polarizability: 18.88806 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87 °C(lit.); 85-88 °C; 85-88°C; 90-92°C

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); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: CH3OC6H4CH2CH2CO2H

DETAILS

MP Biomedicals - 05204193

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05214841

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M23500

Packaging
25 g in poly bottle