200,000+ products from a single source!
sales@angenechem.com
Home > Fluorides > 1261476-54-3
1261476-54-3 | Benzoic acid, 2-cyano-3-fluoro-, methyl ester
CAS No: 1261476-54-3 Catalog No: AG000RRS MDL No:MFCD18399056
Product Description
Catalog Number:
AG000RRS
Chemical Name:
Benzoic acid, 2-cyano-3-fluoro-, methyl ester
CAS Number:
1261476-54-3
Molecular Formula:
C9H6FNO2
Molecular Weight:
179.1478
MDL Number:
MFCD18399056
IUPAC Name:
methyl 2-cyano-3-fluorobenzoate
InChI:
InChI=1S/C9H6FNO2/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4H,1H3
InChI Key:
HBXQJTWJTZKRNJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1C#N)F
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.15g/mol
Monoisotopic Mass:
179.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.