200,000+ products from a single source!
sales@angenechem.com
Home > Nitro Compounds > 3529-82-6
3529-82-6 | 3-NITROPHENYL ISOTHIOCYANATE
CAS No: 3529-82-6 Catalog No: AG003JTO MDL No:MFCD00041245
Product Description
Catalog Number:
AG003JTO
Chemical Name:
3-NITROPHENYL ISOTHIOCYANATE
CAS Number:
3529-82-6
Molecular Formula:
C7H4N2O2S
Molecular Weight:
180.1839
MDL Number:
MFCD00041245
IUPAC Name:
1-isothiocyanato-3-nitrobenzene
InChI:
InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
InChI Key:
OEZXLKSZOAWNJU-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
220
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:
3.3
Literature
| Title | Journal |
|---|---|
| Isothiocyanates as derivatization reagents for amines in liquid chromatography/electrospray ionization-tandem mass spectrometry. | Biomedical chromatography : BMC 20100901 |
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.