3-(4-methylphenoxy)propanoic acid

• ChemBase ID: 108215
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: Cc1ccc(OCCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C10H12O3/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: GNPISAHACGIXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-methylphenoxy)propanoic acid
• Synonyms: p-METHOXYHYDROCINNAMIC ACID; 3-(4-Methylphenoxy)propanoic acid; 3-(4-Methylphenoxy)propionic acid; 3-(4-甲苯氧基)丙酸

Database IDs

• CAS Number: 25173-37-9
• MDL Number: MFCD00220218
• PubChem SID: 162093917; 24878941
• PubChem CID: 281331

CALCULATED PROPERTIES

• Acid pKa: 4.353872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8696933
• LogD (pH = 7.4): -0.8791342
• Log P: 2.043992
• Molar Refractivity: 48.3464 cm^3
• Polarizability: 18.81458 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.)
• Partition Coefficient: 1.753

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 96%
• Linear Formula: CH3C6H4O(CH2)2CO2H

DETAILS

MP Biomedicals - 05206498

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 548863

Packaging
25 g in glass bottle