methyl 4-(4-methylphenyl)benzoate

• ChemBase ID: 89584
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O(C(=O)c1ccc(cc1)c1ccc(cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C15H14O2/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2/h3-10H,1-2H3
• InChIKey: NSUWJKRQGXBISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-methylphenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-methylphenyl)benzoate
• Synonyms: Methyl 4-(p-tolyl)benzoate; 4-(Methoxycarbonyl)-4'-methylbiphenyl; 4-[4-(Methoxycarbonyl)phenyl]toluene; Methyl 4'-methyl-[1,1'-biphenyl]-4-carboxylate; Methyl 4'-methylbiphenyl-4-carboxylate; 4'-Methylbiphenyl-4-carboxylic acid methyl ester; 4'-甲基二苯基-4-羧酸甲酯

Database IDs

• CAS Number: 49742-56-5
• EC Number: 256-454-7
• MDL Number: MFCD05979484
• PubChem SID: 162076459
• PubChem CID: 170805

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: 27.521633 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 是

Product Information

• Purity: 95%