2-methylbenzoyl 2-methylbenzoate

• ChemBase ID: 111880
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: Cc1ccccc1C(=O)OC(=O)c1ccccc1C
• Canonical SMILES: O=C(c1ccccc1C)OC(=O)c1ccccc1C
• InChI: InChI=1S/C16H14O3/c1-11-7-3-5-9-13(11)15(17)19-16(18)14-10-6-4-8-12(14)2/h3-10H,1-2H3
• InChIKey: YLBSXJWDERHYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzoyl 2-methylbenzoate
• IUPAC Traditional name: 2-methylbenzoyl 2-methylbenzoate
• Synonyms: o-TOLUIC ANHYDRIDE

Database IDs

• CAS Number: 607-86-3
• PubChem SID: 162096864
• PubChem CID: 136405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8226724
• LogD (pH = 7.4): 4.8226724
• Log P: 4.8226724
• Molar Refractivity: 73.5054 cm^3
• Polarizability: 27.91327 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221525

MP Biomedicals Rare Chemical collection