200,000+ products from a single source!
sales@angenechem.com
Home > Nitro Compounds > 13287-49-5
13287-49-5 | Thiocyanic acid, (4-nitrophenyl)methyl ester
CAS No: 13287-49-5 Catalog No: AG0011BM MDL No:
Product Description
Catalog Number:
AG0011BM
Chemical Name:
Thiocyanic acid, (4-nitrophenyl)methyl ester
CAS Number:
13287-49-5
Molecular Formula:
C8H6N2O2S
Molecular Weight:
194.2104
IUPAC Name:
(4-nitrophenyl)methyl thiocyanate
InChI:
InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
InChI Key:
NUMYTLIHYKESKM-UHFFFAOYSA-N
SMILES:
N#CSCc1ccc(cc1)[N+](=O)[O-]
EC Number:
236-299-1
NSC Number:
56364
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.015g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.208g/mol
Monoisotopic Mass:
194.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
94.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Regioselective bond cleavage in the dissociative electron transfer to benzyl thiocyanates. | Journal of the American Chemical Society 20031022 |
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.