sales@angenesci.com
Login | Register
logo
Structures Search
Home Nitriles 2-(4-Methylphenyl)benzonitrile

2-(4-Methylphenyl)benzonitrile

CAS No.:
114772-53-1
Catalog Number:
AG000F6Y
Molecular Formula:
C14H11N
Molecular Weight:
193.2438
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$13
- +
25g
98%
In Stock USA
United States
$32
- +
100g
98%
In Stock USA
United States
$63
- +
500g
98%
In Stock USA
United States
$163
- +
Product Description
Catalog Number:
AG000F6Y
Chemical Name:
2-(4-Methylphenyl)benzonitrile
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:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.089g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.249g/mol
Monoisotopic Mass:
193.089g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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
Properties