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3544-25-0 | 4-Aminobenzyl Cyanide
CAS No: 3544-25-0 Catalog No: AG003KR2 MDL No:MFCD00007912
Product Description
Catalog Number:
AG003KR2
Chemical Name:
4-Aminobenzyl Cyanide
CAS Number:
3544-25-0
Molecular Formula:
C8H8N2
Molecular Weight:
132.1625
MDL Number:
MFCD00007912
IUPAC Name:
2-(4-aminophenyl)acetonitrile
InChI:
InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2
InChI Key:
YCWRFIYBUQBHJI-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)N
EC Number:
222-587-4
Properties
Complexity:
137
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
132.069g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
132.166g/mol
Monoisotopic Mass:
132.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| 4-Chloro-anilinium 4-methyl-benzene-sulfonate. | Acta crystallographica. Section E, Structure reports online 20111201 |
| 3-Fluoro-anilinium 4-methyl-benzene-sulfonate. | Acta crystallographica. Section E, Structure reports online 20111101 |
| 3-Chloro-anilinium 4-methyl-benzene-sulfonate. | Acta crystallographica. Section E, Structure reports online 20111101 |
| 4-(cyanomethyl)anilinium perchlorate: a new displacive-type molecular ferroelectric. | Physical review letters 20110930 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| 4-(Cyano-meth-yl)anilinium 4-methyl-benzene-sulfonate monohydrate. | Acta crystallographica. Section E, Structure reports online 20100701 |
| 4-(Cyano-meth-yl)anilinium chloride. | Acta crystallographica. Section E, Structure reports online 20100601 |
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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