1,2-dimethyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 144994
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1ccc(c(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
• InChIKey: NIQCNGHVCWTJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl (^2H₄)phthalate
• Synonyms: Dimethyl phthalate-3,4,5,6-d4; 邻苯二甲酸二甲酯-3,4,5,6-d4

Database IDs

• CAS Number: 93951-89-4
• MDL Number: MFCD00144144
• PubChem SID: 24872731; 162239204
• PubChem CID: 45052096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9801997
• LogD (pH = 7.4): 1.9801997
• Log P: 1.9801997
• Molar Refractivity: 50.1086 cm^3
• Polarizability: 19.232119 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2 °C(lit.)
• Boiling Point: 282 °C(lit.)
• Density: 1.214 g/mL at 25 °C
• Refractive Index: n20/D 1.515(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 1

Product Information

• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 198.14 by atom % calculation
• Linear Formula: C6D4(CO2CH3)2

DETAILS

Sigma Aldrich - 492256

Packaging
100 mg in ampule
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