methyl 3-methoxybenzoate

• ChemBase ID: 121857
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1cc(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3
• InChIKey: DUKYPQBGYRJVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxybenzoate
• IUPAC Traditional name: methyl 3-methoxybenzoate
• Synonyms: methyl 3-methoxybenzoate; 3-Methoxybenzoic acid methyl ester; Methyl m-anisate; Methyl 3-methoxybenzoate; 3-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 5368-81-0
• EC Number: 226-359-5
• MDL Number: MFCD00017193
• Beilstein Number: 2208567
• PubChem SID: 162216210
• PubChem CID: 79332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8190515
• LogD (pH = 7.4): 1.8190515
• Log P: 1.8190515
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 17.273548 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238°C
• Flash Point: >110°C(230°F)
• Density: 1.146 g/mL at 25 °C; 1.15
• Refractive Index: 1.5270; n20/D 1.527

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H10O3

DETAILS

Sigma Aldrich - 682845

Packaging
1, 5 g in glass bottle