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58743-77-4

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Basic Information
CAS No.: 58743-77-4
Name: 4'-methoxy[1,1'-biphenyl]-4-carbonitrile
Article Data: 212
Molecular Structure:
Molecular Structure of 58743-77-4 (4'-methoxy[1,1'-biphenyl]-4-carbonitrile)
Formula: C14H11NO
Molecular Weight: 209.247
Synonyms: 1OCB;4-(4-Methoxyphenyl)benzonitrile;4-Cyano-4'-methoxybiphenyl;4-Methoxy-4'-cyanobiphenyl;4'-Methoxy-1,1'-biphenyl-4-carbonitrile;4'-Methoxy-4-cyanobiphenyl;
EINECS: 261-416-8
Density: 1.14g/cm3
Boiling Point: 368.8 °C at 760 mmHg
Flash Point: 155.5 °C
PSA: 33.02000
LogP: 3.23388
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Specification

The 4'-Methoxybiphenyl-4-carbonitrile with the CAS number 58743-77-4 is also called [1,1'-Biphenyl]-4-carbonitrile,4'-methoxy-. The IUPAC name is 4-(4-methoxyphenyl)benzonitrile. Its EINECS registry number is 261-416-8. The molecular formula is C14H11NO. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 135.96; (6)ACD/BCF (pH 7.4): 135.96; (7)ACD/KOC (pH 5.5): 1171.37; (8)ACD/KOC (pH 7.4): 1171.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 62.39 cm3; (15)Molar Volume: 182.4 cm3; (16)Polarizability: 24.73×10-24cm3; (17)Surface Tension: 49.3 dyne/cm; (18)Enthalpy of Vaporization: 61.55 kJ/mol; (19)Vapour Pressure: 1.24×10-5 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2ccc(c1ccc(OC)cc1)cc2
(2)InChI: InChI=1/C14H11NO/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H,1H3
(3)InChIKey: RINYLKSNGRLNCU-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 10gm/kg (10000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 34(4), Pg. 23, 1990.