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Home > Nitro Compounds > 2131-61-5
2131-61-5 | 4-NITROPHENYL ISOTHIOCYANATE
CAS No: 2131-61-5 Catalog No: AG003LW0 MDL No:MFCD00007307
Product Description
Catalog Number:
AG003LW0
Chemical Name:
4-NITROPHENYL ISOTHIOCYANATE
CAS Number:
2131-61-5
Molecular Formula:
C7H4N2O2S
Molecular Weight:
180.1839
MDL Number:
MFCD00007307
IUPAC Name:
1-isothiocyanato-4-nitrobenzene
InChI:
InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
InChI Key:
NXHSSIGRWJENBH-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)[N+](=O)[O-]
EC Number:
218-359-9
NSC Number:
84691
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.999g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.181g/mol
Monoisotopic Mass:
179.999g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| 3-(2-Chloro-phen-yl)-4-(4-nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione. | Acta crystallographica. Section E, Structure reports online 20110701 |
| A new pre-column derivatization method for determination of gabapentin in human serum by HPLC using UV detection. | Journal of chromatographic science 20100101 |
| Zwitterionic salts as mild organocatalysts for transesterification. | Organic letters 20080605 |
| (E)-O-Isopropyl N-(4-nitro-phen-yl)thio-carbamate. | Acta crystallographica. Section E, Structure reports online 20080101 |
| Heteroarotinoids with anti-cancer activity against ovarian cancer cells. | The open medicinal chemistry journal 20070101 |
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