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5558-29-2,MFCD00019805
Catalog No.:AA003HES
5558-29-2 | 3-Methyl-2-phenylbutanenitrile
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100mg
95%
in stock  
$53.00
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250mg
95%
in stock  
$89.00
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1g
95%
in stock  
$177.00
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5g
95%
in stock  
$538.00
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  • Technical Information
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003HES
Chemical Name:
3-Methyl-2-phenylbutanenitrile
CAS Number:
5558-29-2
Molecular Formula:
C11H13N
Molecular Weight:
159.2276
MDL Number:
MFCD00019805
IUPAC Name:
3-methyl-2-phenylbutanenitrile
InChI:
InChI=1S/C11H13N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChI Key:
IAZOLAFPWWQXGU-UHFFFAOYSA-N
SMILES:
CC(C(c1ccccc1)C#N)C
NSC Number:
68330
Properties
Computed Properties
 
Complexity:
169  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.105g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
159.232g/mol
Monoisotopic Mass:
159.105g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  

Synonyms
 
3-methyl-2-phenylbutanenitrile 
5558-29-2 
SCHEMBL955278 
2-phenyl-3-methylbutyronitrile 
a-(iso-Propyl)phenylacetonitrile 
CTK5A3837 
DTXSID30290371 
IAZOLAFPWWQXGU-UHFFFAOYSA-N 
rac-3-methyl-2-phenyl-butyronitrile 
8116AB 
ANW-54431 
MFCD00019805 
2-Isopropyl-2-phenylacetonitrile 
NSC-68330 
SBB008509 
AKOS009157754 
FR-2191 
MCULE-6825238078 
KS-000019U5 
Benzeneacetonitrile, a-(1-methylethyl)- 
DB-030717 
TR-030850 
Benzeneacetonitrile, alpha-(1-methylethyl)- 
3-Methyl-2-phenylbutyronitrile 
CS-0037184 
FT-0616075 
ST50409483 
I14-55945 
C11H13N 
AR-1F4225 
CID249722 
63401-12-7 
NSC68330 
ACMC-20a2pd 
AC1Q4QPH 
AC1L6P2F 
AC1Q1O0C 
3-methy-2-phenylbutyronitrile 
Literature
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