ethyl 2-(3-methoxyphenyl)acetate

• ChemBase ID: 79329
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O=C(Cc1cc(ccc1)OC)OCC
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C11H14O3/c1-3-14-11(12)8-9-5-4-6-10(7-9)13-2/h4-7H,3,8H2,1-2H3
• InChIKey: XXVVNHCWPHMLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methoxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(3-methoxyphenyl)acetate
• Synonyms: Ethyl 2-(3-methoxyphenyl)acetate; 3-Methoxyphenylacetic acid ethyl ester; Ethyl 3-methoxyphenylacetate; 3-甲氧基苯基乙酸乙酯

Database IDs

• CAS Number: 35553-92-5
• EC Number: 252-614-5
• MDL Number: MFCD00026897
• PubChem SID: 162044092
• PubChem CID: 2774971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9560249
• LogD (pH = 7.4): 1.9560249
• Log P: 1.9560249
• Molar Refractivity: 53.3465 cm^3
• Polarizability: 20.974312 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110°C; 109-110°C/1mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%