Home Carbonyls 3-Methoxycarbonyl-4-fluorophenylisothiocyanate

3-Methoxycarbonyl-4-fluorophenylisothiocyanate

CAS No.:
1027513-51-4
Catalog Number:
AG01F9YY
Molecular Formula:
C9H6FNO2S
Molecular Weight:
211.2128
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
97%
1 week
United States
$491
- +
5g
97%
1 week
United States
$1392
- +
Product Description
Catalog Number:
AG01F9YY
Chemical Name:
3-Methoxycarbonyl-4-fluorophenylisothiocyanate
CAS Number:
1027513-51-4
Molecular Formula:
C9H6FNO2S
Molecular Weight:
211.2128
MDL Number:
MFCD09800731
IUPAC Name:
methyl 2-fluoro-5-isothiocyanatobenzoate
InChI:
InChI=1S/C9H6FNO2S/c1-13-9(12)7-4-6(11-5-14)2-3-8(7)10/h2-4H,1H3
InChI Key:
WLFBHFNUPHYHIR-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)C(=O)OC)F
Properties
Complexity:
266  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.01g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.21g/mol
Monoisotopic Mass:
211.01g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  
Properties