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CAS No.: | 42797-18-2 |
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Name: | o-(4-Biphenylylcarbonyl)benzoic acid |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C20H14O3 |
Molecular Weight: | 302.329 |
Synonyms: | 2-(4-Phenylbenzoyl)benzoic acid;o-(4-Phenylbenzoyl)benzoic acid;o-(4-Biphenylylcarbonyl)benzoic acid; |
EINECS: | 200-258-5 |
Density: | 1.232 g/cm3 |
Melting Point: | 225-227 °C |
Boiling Point: | 539.3 °C at 760 mmHg |
Flash Point: | 294.1 °C |
PSA: | 54.37000 |
LogP: | 4.28280 |
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The Benzoic acid, o-(4-biphenylylcarbonyl)-, with the CAS registry number 42797-18-2, is also known as 2-(Biphenyl-4-ylcarbonyl)benzoic acid. This chemical's molecular formula is C20H14O3 and molecular weight is 302.32. What's more, its IUPAC name is 2-(4-Phenylbenzoyl)benzoic acid.
Physical properties about Benzoic acid, o-(4-biphenylylcarbonyl)- are: (1)ACD/LogP: 4.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 11.56; (6)ACD/BCF (pH 7.4): 1.22; (7)ACD/KOC (pH 5.5): 50.06; (8)ACD/KOC (pH 7.4): 5.26; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 87.56 cm3; (15)Molar Volume: 245.3 cm3; (16)Polarizability: 34.71×10-24 cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.232 g/cm3; (19)Flash Point: 294.1 °C; (20)Enthalpy of Vaporization: 85.96 kJ/mol; (21)Boiling Point: 539.3 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccccc1C(=O)c3ccc(c2ccccc2)cc3
(2) InChI: InChI=1/C20H14O3/c21-19(17-8-4-5-9-18(17)20(22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,22,23)
(3) InChIKey: NBYNVBRXIUUSIG-UHFFFAOYAW
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 107, 1952. |