Home Nitros Thiocyanic acid, (4-nitrophenyl)methyl ester

Thiocyanic acid, (4-nitrophenyl)methyl ester

CAS No.:
13287-49-5
Catalog Number:
AG0011BM
Molecular Formula:
C8H6N2O2S
Molecular Weight:
194.2104
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
1 week
United States
$224
- +
5g
1 week
United States
$409
- +
10g
1 week
United States
$742
- +
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
MDL Number:
MFCD00024784
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
Properties