1,2-bis(2H3)methyl benzene-1,2-dicarboxylate

• ChemBase ID: 135013
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: COC(=O)c1ccccc1C(=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-bis(^2H₃)methyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(^2H₃)methyl phthalate
• Synonyms: Dimethyl-d6 phthalate; 邻苯二甲酸二甲酯-d6

Database IDs

• CAS Number: 85448-30-2
• MDL Number: MFCD00084138
• PubChem SID: 24861020; 24874834; 162229288
• PubChem CID: 16212239

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: 19.209887 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.)
• Flash Point: 146 °C; 294.8 °F
• Density: 1.214 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• German water hazard class: 1

Product Information

• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 200.11 by atom % calculation
• Empirical Formula (Hill Notation): C10D6H4O4

DETAILS

Sigma Aldrich - 617253

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.