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400748-29-0

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Basic Information
CAS No.: 400748-29-0
Name: 3'-FORMYL-BIPHENYL-3-CARBONITRILE
Article Data: 2
Molecular Structure:
Molecular Structure of 400748-29-0 (3'-FORMYL-BIPHENYL-3-CARBONITRILE)
Formula: C14H9NO
Molecular Weight: 207.232
Synonyms: 3'-Formylbiphenyl-3-carbonitrile;3'-Formyl[1,1'-biphenyl]-3-carbonitrile;3'-Formyl-biphenyl-2-carbonitrile;
Density: 1.19 g/cm3
Melting Point: 105-108 °C
Boiling Point: 396.3 °C at 760 mmHg
Flash Point: 193.5 °C
Hazard Symbols: Xi
Risk Codes: 36-51
Safety: 26
PSA: 40.86000
LogP: 3.03778
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Specification

This chemical is called [1,1'-Biphenyl]-3-carbonitrile,3'-formyl-, and it can also be named as 3'-formyl[1,1'-biphenyl]-3-carbonitrile. With the molecular formula of C14H9NO, its molecular weight is 207.23. The CAS registry number of this chemical is 400748-29-0, and its systematic name is 3'-Formylbiphenyl-3-carbonitrile.

Other characteristics of the [1,1'-Biphenyl]-3-carbonitrile,3'-formyl- can be summarised as followings: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 418.85; (6)ACD/BCF (pH 7.4): 418.85; (7)ACD/KOC (pH 5.5): 2621.03; (8)ACD/KOC (pH 7.4): 2621.03; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.62 ; (14)Molar Refractivity: 60.99 cm3; (15)Molar Volume: 173.4 cm3; (16)Polarizability: 24.18×10-24 cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 193.5 °C; (20)Enthalpy of Vaporization: 64.66 kJ/mol; (21)Boiling Point: 396.3 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1cc(ccc1)c2cccc(C#N)c2
2.InChI: InChI=1/C14H9NO/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-16/h1-8,10H
3.InChIKey: USIJZLBTVWMYBG-UHFFFAOYAG