methyl 2-methyl-3-(2H5)phenylbenzoate

• ChemBase ID: 173962
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(cccc(c1C)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1C)c1ccccc1
• InChI: InChI=1S/C15H14O2/c1-11-13(12-7-4-3-5-8-12)9-6-10-14(11)15(16)17-2/h3-10H,1-2H3
• InChIKey: HSBPPUMWUBCKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-(^2H₅)phenylbenzoate
• IUPAC Traditional name: methyl 2-methyl-3-(^2H₅)phenylbenzoate
• Synonyms: 2-Methyl-[1,1'-biphenyl]-3-carboxylic Acid-d5 Methyl Ester; 2-Methyl-3-phenylbenzoic Acid-d5 Methyl Ester

Database IDs

• PubChem SID: 164229872
• PubChem CID: 71750452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1373696
• LogD (pH = 7.4): 4.1373696
• Log P: 4.1373696
• Molar Refractivity: 68.2607 cm^3
• Polarizability: 27.544373 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M320692

Labelled Bifenthrin intermediate.