methyl 3-(2-hydroxyphenyl)propanoate

• ChemBase ID: 295232
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: COC(=O)CCc1ccccc1O
• Canonical SMILES: COC(=O)CCc1ccccc1O
• InChI: InChI=1S/C10H12O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-5,11H,6-7H2,1H3
• InChIKey: YHXYRISRGHSPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(2-hydroxyphenyl)propanoate
• Synonyms: 3-(2-Hydroxyphenyl)propionic acid methyl ester; Methyl 2'-hydroxyhydrocinnamate; Methyl 3-(2-hydroxyphenyl)propionate; 3-(2-羟苯基)丙酸甲酯

Database IDs

• CAS Number: 20349-89-7
• MDL Number: MFCD00067757
• PubChem SID: 180680763
• PubChem CID: 2794569

CALCULATED PROPERTIES

• Acid pKa: 9.365509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8978326
• LogD (pH = 7.4): 1.8932427
• Log P: 1.8978915
• Molar Refractivity: 48.7166 cm^3
• Polarizability: 19.06676 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%