4-methylphenyl benzoate

• ChemBase ID: 145272
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: Cc1ccc(cc1)OC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: LLRZUDIHEZXFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl benzoate
• IUPAC Traditional name: 4-methylphenyl benzoate
• Synonyms: p-Tolyl benzoate; 4-Methylphenyl benzoate; 苯甲酸对甲苯; 苯甲酸-4-甲基苯酯

Database IDs

• CAS Number: 614-34-6
• EC Number: 210-380-1
• MDL Number: MFCD00025982
• PubChem SID: 162239480; 24862992
• PubChem CID: 11962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1481028
• LogD (pH = 7.4): 4.1481028
• Log P: 4.1481028
• Molar Refractivity: 62.9021 cm^3
• Polarizability: 24.252728 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72 °C(lit.)

Safety Information

• RTECS: DH7050000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5CO2C6H4CH3

DETAILS

Sigma Aldrich - 369578

Packaging
5, 25 g in glass bottle