methyl 3-ethoxybenzoate

• ChemBase ID: 301981
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCOc1cccc(c1)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C10H12O3/c1-3-13-9-6-4-5-8(7-9)10(11)12-2/h4-7H,3H2,1-2H3
• InChIKey: IFLQNIVRGRISMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethoxybenzoate
• IUPAC Traditional name: methyl 3-ethoxybenzoate
• Synonyms: 3-Ethoxybenzoic acid methyl ester; Methyl 3-ethoxybenzoate; 3-乙氧基苯甲酸甲酯

Database IDs

• CAS Number: 108593-47-1
• MDL Number: MFCD00017263
• Beilstein Number: 3089953

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: 19.110146 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/2mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5200

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%