methyl 2,5-dimethoxybenzoate

• ChemBase ID: 7604
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(cc(cc1)OC)C(=O)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)OC
• InChI: InChI=1S/C10H12O4/c1-12-7-4-5-9(13-2)8(6-7)10(11)14-3/h4-6H,1-3H3
• InChIKey: AKAPOSLZQKGWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2,5-dimethoxybenzoate
• Synonyms: Methyl 2,5-dimethoxybenzoate

Database IDs

• CAS Number: 2150-40-5
• MDL Number: MFCD00060624
• PubChem SID: 160970911
• PubChem CID: 2759840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6613803
• LogD (pH = 7.4): 1.6613803
• Log P: 1.6613803
• Molar Refractivity: 51.0097 cm^3
• Polarizability: 19.815237 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/1mm
• Density: 1.19

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%