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22364-68-7 | 2-(o-Tolyl);acetonitrile
CAS No: 22364-68-7 Catalog No: AG003B97 MDL No:MFCD00001904
Product Description
Catalog Number:
AG003B97
Chemical Name:
2-(o-Tolyl);acetonitrile
CAS Number:
22364-68-7
Molecular Formula:
C9H9N
Molecular Weight:
131.1745
MDL Number:
MFCD00001904
IUPAC Name:
2-(2-methylphenyl)acetonitrile
InChI:
InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
InChI Key:
WMGVPDQNPUQRND-UHFFFAOYSA-N
SMILES:
N#CCc1ccccc1C
EC Number:
244-937-5
UNII:
P36Y8LY38Y
NSC Number:
75859
Properties
Complexity:
142
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
131.073g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
131.178g/mol
Monoisotopic Mass:
131.073g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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