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38803-30-4 | 3-(Dimethylamino)benzonitrile
CAS No: 38803-30-4 Catalog No: AG003I7V MDL No:MFCD00159008
Product Description
Catalog Number:
AG003I7V
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
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
Literature
| Title | Journal |
|---|---|
| The low-lying pisigma* state and its role in the intramolecular charge transfer of aminobenzonitriles and aminobenzethyne. | The Journal of chemical physics 20080428 |
| Meta conjugation effect on the torsional motion of aminostilbenes in the photoinduced intramolecular charge-transfer state. | Journal of the American Chemical Society 20071031 |
| Asymmetric top rotors in electric fields. II. Influence of internal torsions in molecular beam deflection experiments. | The journal of physical chemistry. A 20060824 |
| Time-dependent density functional theory (TDDFT) study of the excited charge-transfer state formation of a series of aromatic donor-acceptor systems. | Journal of the American Chemical Society 20030108 |
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