Home Amines 38803-30-4
38803-30-4,MFCD00159008
Catalog No.:AA003I53
38803-30-4 | 3-(Dimethylamino)benzonitrile
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1g
97%
in stock  
$83.00   $58.00
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5g
97%
in stock  
$334.00   $234.00
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10g
97%
in stock  
$635.00   $445.00
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25g
97%
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$1,191.00   $834.00
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  • Technical Information
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  • Technical Information
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Technical Information
Catalog Number:
AA003I53
Chemical Name:
3-(Dimethylamino)benzonitrile
CAS Number:
38803-30-4
Molecular Formula:
C9H10N2
Molecular Weight:
146.1891
MDL Number:
MFCD00159008
IUPAC Name:
3-(dimethylamino)benzonitrile
InChI:
InChI=1S/C9H10N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3
InChI Key:
FEOIEIQLXALHPJ-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)N(C)C
Properties
Computed Properties
 
Complexity:
166  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
146.084g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
146.193g/mol
Monoisotopic Mass:
146.084g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
27A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  

Synonyms
 
3-(dimethylamino)benzonitrile 
38803-30-4 
CTK1B4644 
KS-00000EIK 
DTXSID90392623 
FEOIEIQLXALHPJ-UHFFFAOYSA-N 
ZINC4773268 
5027AB 
ANW-70540 
MFCD00159008 
AKOS010954278 
MCULE-9188090841 
Benzonitrile, 3-(dimethylamino)- 
TRA0008752 
AJ-52230 
AK-85836 
CJ-12280 
DA-18014 
DS-18115 
SY019121 
AB0061409 
TC-159285 
FT-0743568 
3-n,n-dimethylaminobenzonitrile 
ST24022615 
K-8433 
Z-8355 
MFCD00159008 (97+%) 
InChI=1/C9H10N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H 
C9H10N2 
CID3453879 
3-(CH3)2NC6H4CN 
AC1MQLXL 
m-dimethylaminobenzonitrile 
3-dimethylaminobenzonitrile 
3-Dimethylamino-benzonitrile 
SCHEMBL151270 
Literature

Title: The low-lying pisigma* state and its role in the intramolecular charge transfer of aminobenzonitriles and aminobenzethyne.

Journal: The Journal of chemical physics 20080428

Title: Meta conjugation effect on the torsional motion of aminostilbenes in the photoinduced intramolecular charge-transfer state.

Journal: Journal of the American Chemical Society 20071031

Title: Asymmetric top rotors in electric fields. II. Influence of internal torsions in molecular beam deflection experiments.

Journal: The journal of physical chemistry. A 20060824

Title: Time-dependent density functional theory (TDDFT) study of the excited charge-transfer state formation of a series of aromatic donor-acceptor systems.

Journal: Journal of the American Chemical Society 20030108

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