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75852-49-2

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Basic Information
CAS No.: 75852-49-2
Name: (4'-METHOXY-BIPHENYL-3-YL)-ACETIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 75852-49-2 ((4'-METHOXY-BIPHENYL-3-YL)-ACETIC ACID)
Formula: C15H14O3
Molecular Weight: 242.274
Synonyms: 1’-biphenyl)-3-aceticacid,4’-methoxy-(;3-BIPHENYL-(4-METHOXY)ACETIC ACID;(4-METHOXY-BIPHENYL-3-YL)-ACETIC ACID;4-Methoxy-(1,1-biphenyl)-3-acetic acid;(1,1-Biphenyl)-3-acetic acid, 4-methoxy-;Brn 5020434;4-Methoxy-biphenyl-3-acetic acid
Density: 1.175 g/cm3
Boiling Point: 418 °C at 760 mmHg
Flash Point: 158.2 °C
PSA: 46.53000
LogP: 2.98930
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Specification

This chemical is called [1,1'-Biphenyl]-3-aceticacid, 4'-methoxy-, and it can also be named as (4'-Methoxy-biphenyl-3-yl)-acetic acid. With the molecular formula of C15H14O3, its molecular weight is 242.27. The CAS registry number of this chemical is 75852-49-2, and its systematic name is (4'-Methoxybiphenyl-3-yl)acetic acid. 

Other characteristics of the [1,1'-Biphenyl]-3-aceticacid, 4'-methoxy- can be summarised as followings: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 6.95; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 60.86; (8)ACD/KOC (pH 7.4): 1.01; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 68.63 cm3; (15)Molar Volume: 206.1 cm3; (16)Polarizability: 27.2×10-24 cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.175 g/cm3; (19)Flash Point: 158.2 °C; (20)Enthalpy of Vaporization: 70.8 kJ/mol; (21)Boiling Point: 418 °C at 760 mmHg; (22)Vapour Pressure: 9.77E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)Cc2cccc(c1ccc(OC)cc1)c2
2.InChI: InChI=1/C15H14O3/c1-18-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)
3.InChIKey: VDSFTORZALGAEI-UHFFFAOYAM

The toxicity data is as follows:

Organism

Test Type

Route

Reported Dose (Normalized Dose)

Effect

Source

mouse

LD50

intraperitoneal

> 800mg/kg (800mg/kg)

 

Journal of Medicinal Chemistry. Vol. 24, Pg. 43, 1981.