methyl 2,4-dimethoxybenzoate

• ChemBase ID: 7443
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(C(=O)OC)ccc(cc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)OC
• InChI: InChI=1S/C10H12O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4-6H,1-3H3
• InChIKey: IHIJFZWLGPEYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethoxybenzoate
• IUPAC Traditional name: methyl 2,4-dimethoxybenzoate
• Synonyms: Methyl 2,4-dimethoxybenzoate; Methyl 2,4-dimethoxybenzoate; 2,4-二甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 2150-41-6
• MDL Number: MFCD00070649
• PubChem SID: 160970750; 24850143
• PubChem CID: 137451

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: 19.815592 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/1mm; 294-296 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.194 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.548(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3O)2C6H3CO2CH3

DETAILS

Sigma Aldrich - 165670

Packaging
5 g in glass bottle