methyl 2-(3-methoxyphenyl)acetate

• ChemBase ID: 8648
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1cc(cc(c1)CC(=O)OC)OC
• Canonical SMILES: COC(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C10H12O3/c1-12-9-5-3-4-8(6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
• InChIKey: BSVIOYCZTJRBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-methoxyphenyl)acetate
• Synonyms: methyl 2-(3-methoxyphenyl)acetate; 3-Methoxyphenylacetic acid methyl ester; Methyl 3-methoxyphenylacetate; Methyl 3-methoxyphenylacetate; 3-甲氧基苯乙酸甲酯

Database IDs

• CAS Number: 18927-05-4; 1798-09-0
• MDL Number: MFCD00017205
• PubChem SID: 160971955
• PubChem CID: 519609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5992169
• LogD (pH = 7.4): 1.5992169
• Log P: 1.5992169
• Molar Refractivity: 48.5979 cm^3
• Polarizability: 19.135824 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 130°C/20mm; 86-88°C/0.5mm; 86-88°C/0.5mm
• Density: 1.12

Safety Information

• TSCA Listed: false; 否

Product Information

• Purity: >95%; 97%; 98%