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CAS No.: | 23948-77-8 |
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Name: | BIPHENYLACETICACID |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C14H12O2 |
Molecular Weight: | 212.248 |
Synonyms: | Acetic acid, 3-biphenylyl- (6CI);4-09-00-02520 (Beilstein Handbook Reference);2-(3-Phenylphenyl)acetic acid;(1,1-Biphenyl)-3-acetic acid (9CI); |
Density: | 1.165 g/cm3 |
Melting Point: | 135-137 °C |
Boiling Point: | 384.618 °C at 760 mmHg |
Flash Point: | 281.471 °C |
PSA: | 37.30000 |
LogP: | 2.98070 |
The 3-Biphenylacetic acid, with the CAS registry number 23948-77-8, is also known as Biphenyl-3-ylacetic acid. It belongs to the classification code of Drug / Therapeutic Agent. This chemical's molecular formula is C14H12O2 and molecular weight is 212.24. What's more, its IUPAC name is called 2-(3-Phenylphenyl)acetic acid.
Physical properties about 3-Biphenylacetic acid are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 0.21; (5)ACD/BCF (pH 5.5): 9.47; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 75.74; (8)ACD/KOC (pH 7.4): 1.26; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 61.959 cm3; (15)Molar Volume: 182.161 cm3; (16)Polarizability: 24.562×10-24cm3; (17)Surface Tension: 47.819 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 281.471 °C; (20)Enthalpy of Vaporization: 66.801 kJ/mol; (21)Boiling Point: 384.618 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cc1cccc(c1)c2ccccc2
(2) InChI: InChI=1S/C14H12O2/c15-14(16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H,15,16)
(3) InChIKey: VLQLJPWPRYUYMK-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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mouse | LD50 | intraperitoneal | 566mg/kg (566mg/kg) | Journal of Medicinal Chemistry. Vol. 24, Pg. 43, 1981. |