2-Fluoro-4-hydroxy-5-nitrobenzonitrile

CAT: 0127-PC500452Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-PC500452Size:1 Each

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CAS Number

1134198-38-1

MDL Number

MFCD16658599

Purity

=95%

Smiles

Oc1cc(F)c(cc1[N+](=O)[O-])C#N

Chemical Information

2-Fluoro-4-hydroxy-5-nitrobenzonitrile

CAS Number	1134198-38-1
PubChem CID	59444078
IUPAC Name	2-fluoro-4-hydroxy-5-nitrobenzonitrile
Molecular Formula	C7H3FN2O3
Molecular Weight	182.11
XLogP	1.8
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	256

SMILES

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

InChI

InChI=1S/C7H3FN2O3/c8-5-2-7(11)6(10(12)13)1-4(5)3-9/h1-2,11H

InChIKey

YLRYYSYQJNBSMX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1134198-38-1

CID: 59444078

Formula: C7H3FN2O3

MW: 182.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.11
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	182.01277012
Monoisotopic Mass	182.01277012
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	256
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
OR72003-01	2-Hydroxy-5-nitrobenzonitrile
OR17611	5-Hydroxy-2-nitrobenzonitrile
OR1026801-01	2-Hydroxy-4-Nitrobenzonitrile
OR53078-01	4-Hydroxy-2-nitrobenzonitrile
OR345333	2-Hydroxy-4-nitrobenzonitrile
PC1006661-01	4-Amino-2-fluoro-5-nitrobenzonitrile
PC100387-01	4-Chloro-2-fluoro-5-nitrobenzonitrile
PC101077-01	4-Bromo-2-fluoro-5-nitrobenzonitrile
PC111819-01	2-Bromo-4-fluoro-5-nitrobenzonitrile
PC1005336-01	5-Fluoro-2-methoxy-4-nitrobenzonitrile

Catalog	Name
JH66891	2-fluoro-4-hydroxy-5-nitrobenzonitrile
FF64155-01	5-Fluoro-2-nitrobenzonitrile
AR-B06456-01	2-Fluoro-5-Nitrobenzonitrile
EFC37166-01	2-Bromo-4-fluoro-5-nitrobenzonitrile
DXC85284-01	2-Fluoro-5-methyl-4-nitrobenzonitrile
159474	2-Chloro-4-fluoro-5-nitrobenzonitrile
EJB53200-01	5-Fluoro-4-methyl-2-nitrobenzonitrile
SZB26980-01	4-Chloro-2-fluoro-5-nitrobenzonitrile
DXC59078-01	5-Fluoro-4-formyl-2-nitrobenzonitrile
KHD00603-01	4-Fluoro-5-methoxy-2-nitrobenzonitrile