(2H3)methyl (2H5)benzoate

• ChemBase ID: 135035
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl (^2H₅)benzoate
• IUPAC Traditional name: (^2H₃)methyl (^2H₅)benzoate
• Synonyms: Methyl benzoate-d8; 苯甲酸甲酯-d8

Database IDs

• MDL Number: MFCD01075427
• PubChem SID: 162229310
• PubChem CID: 71309042

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9767228
• LogD (pH = 7.4): 1.9767228
• Log P: 1.9767228
• Molar Refractivity: 38.0833 cm^3
• Polarizability: 14.770968 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -12 °C(lit.)
• Boiling Point: 198-199 °C(lit.)
• Density: 1.152 g/mL at 25 °C
• Mass Shift: M+8

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 144.20 by atom % calculation
• Linear Formula: C6D5CO2CD3

DETAILS

Sigma Aldrich - 615765

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.