1,3-dimethyl 4-methoxybenzene-1,3-dicarboxylate

• ChemBase ID: 147831
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: COc1ccc(cc1C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(=O)OC)OC
• InChI: InChI=1S/C11H12O5/c1-14-9-5-4-7(10(12)15-2)6-8(9)11(13)16-3/h4-6H,1-3H3
• InChIKey: VYLTWLWJTAJDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 4-methoxybenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 4-methoxybenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 4-methoxyisophthalate; 4-甲氧基间苯二甲酸二甲酯

Database IDs

• CAS Number: 22955-73-3
• EC Number: 245-350-7
• MDL Number: MFCD06204071
• PubChem SID: 24877575; 162242014
• PubChem CID: 89938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8225285
• LogD (pH = 7.4): 1.8225285
• Log P: 1.8225285
• Molar Refractivity: 56.5718 cm^3
• Polarizability: 21.757624 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H3(CO2CH3)2

DETAILS

Sigma Aldrich - 528285

Packaging
1, 5 g in glass bottle