Home Nitriles Benzonitrile, 4-(1-methylethyl)-

Benzonitrile, 4-(1-methylethyl)-

CAS No.:
13816-33-6
Catalog Number:
AG00183O
Molecular Formula:
C10H11N
Molecular Weight:
145.2010
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Product Description
Catalog Number:
AG00183O
Chemical Name:
Benzonitrile, 4-(1-methylethyl)-
CAS Number:
13816-33-6
Molecular Formula:
C10H11N
Molecular Weight:
145.2010
MDL Number:
MFCD00052966
IUPAC Name:
4-propan-2-ylbenzonitrile
InChI:
InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
InChI Key:
YFDJCWXBKWRDPW-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(C)C
EC Number:
237-492-3
UNII:
4V31KQF934
Properties
Complexity:
155  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
145.089g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
145.205g/mol
Monoisotopic Mass:
145.089g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties