1,3-dimethyl 5-methoxybenzene-1,3-dicarboxylate

• ChemBase ID: 145827
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)cc(c1)C(=O)OC
• InChI: InChI=1S/C11H12O5/c1-14-9-5-7(10(12)15-2)4-8(6-9)11(13)16-3/h4-6H,1-3H3
• InChIKey: XZWYGKPSIBDYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-methoxybenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-methoxybenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-methoxyisophthalate; METHYL 5-METHOXY-ISOPHTHALATE; 5-甲氧基-异邻苯二甲酸二甲酯

Database IDs

• CAS Number: 20319-44-2; 71590-08-4
• MDL Number: MFCD00272337
• PubChem SID: 162240029; 24877614
• PubChem CID: 4167302

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: 21.75603 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °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: 97%; 98%
• Linear Formula: CH3OC6H3(CO2CH3)2

DETAILS

Sigma Aldrich - 528773

Packaging
5 g in glass bottle