3-Fluoro-2-nitrobenzonitrile

CAT: 0127-PC1402-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC1402-01Size:250 mg

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CAS Number

1000339-52-5

MDL Number

MFCD09864664

Purity

96%

Smiles

[O-][N+](=O)c1c(F)cccc1C#N

Chemical Information

3-Fluoro-2-nitrobenzonitrile

CAS Number	1000339-52-5
PubChem CID	26985266
IUPAC Name	3-fluoro-2-nitrobenzonitrile
Molecular Formula	C7H3FN2O2
Molecular Weight	166.11
XLogP	1.6
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	229

SMILES

C1=CC(=C(C(=C1)F)[N+](=O)[O-])C#N

InChI

InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H

InChIKey

QKPJBJJXAQKHSR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1000339-52-5

CID: 26985266

Formula: C7H3FN2O2

MW: 166.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.11
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	166.01785550
Monoisotopic Mass	166.01785550
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC53131-01	2-Fluoro-3-nitrobenzonitrile
PC1197-01	4-Fluoro-3-nitrobenzonitrile
PC6771-01	3-Fluoro-5-nitrobenzonitrile
PC9951-01	3-Fluoro-4-nitrobenzonitrile
PC31540-01	2-Chloro-6-fluoro-3-nitrobenzonitrile
PC7339-01	4-Fluoro-2-nitrobenzonitrile
PC502594-01	2-Fluoro-4-nitrobenzonitrile
PC1745-01	5-Fluoro-2-nitrobenzonitrile
PC502596	2-Fluoro-6-nitrobenzonitrile
PC3937	2-Fluoro-5-nitrobenzonitrile

Catalog	Name
GTR19259208-01	2-Fluoro-3-nitrobenzonitrile
425562-01	3-Fluoro-2-nitrobenzonitrile
GTR19245965-01	4-Fluoro-3-nitrobenzonitrile
425741-01	3-Fluoro-5-nitrobenzonitrile
FF74956	3-Fluoro-4-nitrobenzonitrile
FF64155-01	5-Fluoro-2-nitrobenzonitrile
sc-283145A	2-Fluoro-4-nitrobenzonitrile
AR-B06456-01	2-Fluoro-5-Nitrobenzonitrile
432312-01	4-Fluoro-2-nitrobenzonitrile
EFC33500-01	3-Amino-5-fluoro-2-nitrobenzonitrile