methyl 2,3-dimethoxybenzoate

• ChemBase ID: 142214
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: COc1cccc(c1OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C10H12O4/c1-12-8-6-4-5-7(9(8)13-2)10(11)14-3/h4-6H,1-3H3
• InChIKey: MGLIMPUPAKQITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dimethoxybenzoate
• IUPAC Traditional name: methyl 2,3-dimethoxybenzoate
• Synonyms: Methyl 2,3-dimethoxybenzoate; Methyl 2,3-dimethoxybenzoate; 2,3-二甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 2150-42-7
• EC Number: 218-425-7
• MDL Number: MFCD00027555
• PubChem SID: 24883388; 162236444
• PubChem CID: 75075

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: 19.817556 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C(lit.)
• Boiling Point: 180-185 °C/50 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - 645583

Packaging
1, 10 g in glass bottle