methyl 4-phenylbenzoate

• ChemBase ID: 52148
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(ccc(cc1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H12O2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: GATUGNVDXMYTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-phenylbenzoate
• IUPAC Traditional name: methyl 4-phenylbenzoate
• Synonyms: Methyl 4-biphenylcarboxylate; Methyl 4-phenylbenzoate; p-PHENYLBENZOIC ACID METHYL ESTER; Biphenyl-4-carboxylic acid methyl ester; Methyl 4-phenylbenzoate; Methyl biphenyl-4-carboxylate; 4-联苯羧酸甲酯; 联苯-4-甲酸甲酯; 联苯-4-羧酸甲酯

Database IDs

• CAS Number: 720-75-2
• EC Number: 211-954-4
• MDL Number: MFCD00017200
• Beilstein Number: 1954046
• PubChem SID: 162056911; 24898659
• PubChem CID: 69757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.623948
• LogD (pH = 7.4): 3.623948
• Log P: 3.623948
• Molar Refractivity: 63.2195 cm^3
• Polarizability: 25.757421 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... BAD(572)

Product Information

• Purity: 98+%; 99%

DETAILS

MP Biomedicals - 02156163

Crystalline