-
Name
methyl 3'-methylbiphenyl-4-carboxylate
- EINECS
- CAS No. 89900-94-7
- Article Data4
- CAS DataBase
- Density 1.083 g/cm3
- Solubility
- Melting Point 58-59 °C
- Formula C15H14O2
- Boiling Point 345.2 °C at 760 mmHg
- Molecular Weight 226.275
- Flash Point 155 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3'-Methyl-[1,1'-biphenyl]-4-carboxylic acid methyl ester;Methyl 3'-methylbiphenyl-4-carboxylate;
- PSA
- LogP
3'-Methyl-[1,1'-biphenyl]-4-carboxylic acid methyl ester Specification
The systematic name of 3'-Methyl-[1,1'-biphenyl]-4-carboxylic acid methyl ester is methyl 3'-methylbiphenyl-4-carboxylate. With the CAS registry number 89900-94-7, it is also named as [1,1'-Biphenyl]-4-carboxylic acid, 3'-methyl-, methyl ester. In addition, its molecular formula is C15H14O2 and molecular weight is 226.27.
The other characteristics of 3'-Methyl-[1,1'-biphenyl]-4-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 4.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.84; (4)ACD/LogD (pH 7.4): 4.84; (5)ACD/BCF (pH 5.5): 2819.97; (6)ACD/BCF (pH 7.4): 2819.97; (7)ACD/KOC (pH 5.5): 10263.14; (8)ACD/KOC (pH 7.4): 10263.14; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 67.44 cm3; (15)Molar Volume: 208.8 cm3; (16)Polarizability: 26.73×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.083 g/cm3; (19)Flash Point: 155 °C; (20)Enthalpy of Vaporization: 58.92 kJ/mol; (21)Boiling Point: 345.2 °C at 760 mmHg; (22)Vapour Pressure: 6.25E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c1ccc(cc1)c2cccc(c2)C
(2)InChI: InChI=1/C15H14O2/c1-11-4-3-5-14(10-11)12-6-8-13(9-7-12)15(16)17-2/h3-10H,1-2H3
(3)InChIKey: DUPICUHZBSNQFM-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C15H14O2/c1-11-4-3-5-14(10-11)12-6-8-13(9-7-12)15(16)17-2/h3-10H,1-2H3
(5)Std. InChIKey: DUPICUHZBSNQFM-UHFFFAOYSA-N
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