CAS 114772-53-1 | [1,1'-Biphenyl]-2-carbonitrile, 4'-methyl- | CAS Number 114772-53-1

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114772-53-1 | [1,1'-Biphenyl]-2-carbonitrile, 4'-methyl-

CAS No: 114772-53-1 Catalog No: AG000F6Y MDL No:MFCD00151805

Product Description

Catalog Number:

AG000F6Y

Chemical Name:

[1,1'-Biphenyl]-2-carbonitrile, 4'-methyl-

CAS Number:

114772-53-1

Molecular Formula:

C14H11N

Molecular Weight:

193.2438

MDL Number:

MFCD00151805

IUPAC Name:

2-(4-methylphenyl)benzonitrile

InChI:

InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3

InChI Key:

ZGQVZLSNEBEHFN-UHFFFAOYSA-N

SMILES:

N#Cc1ccccc1c1ccc(cc1)C

UNII:

O417TI15TA

Properties

Complexity:

241

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

193.089g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

193.249g/mol

Monoisotopic Mass:

193.089g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

23.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.8

Literature

Title	Journal
Vibrational spectroscopic, molecular structure, first hyperpolarizability and NBO studies of 4'-methylbiphenyl-2-carbonitrile.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20121201
Molecular structure, spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO and LUMO analysis of 4'-methylbiphenyl-2-carbonitrile.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120215
2-(4-Methyl-phen-yl)benzonitrile.	Acta crystallographica. Section E, Structure reports online 20110701