ethyl 3-methoxybenzoate

• ChemBase ID: 295180
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCOC(=O)c1cccc(c1)OC
• Canonical SMILES: CCOC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C10H12O3/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3
• InChIKey: GSQLMBQLTPEPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methoxybenzoate
• IUPAC Traditional name: ethyl 3-methoxybenzoate
• Synonyms: Ethyl m-anisate; 3-Methoxybenzoic acid ethyl ester; Ethyl 3-methoxybenzoate; 3-甲氧基苯甲酸乙酯

Database IDs

• CAS Number: 10259-22-0
• EC Number: 233-598-9
• MDL Number: MFCD00015149
• Beilstein Number: 2576420
• PubChem SID: 180680711
• PubChem CID: 66299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1758595
• LogD (pH = 7.4): 2.1758595
• Log P: 2.1758595
• Molar Refractivity: 49.2951 cm^3
• Polarizability: 19.11027 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250-252°C
• Density: 1.099
• Refractive Index: 1.5150

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%