2-Bromo-5-fluoro-4-nitrobenzonitrile

CAT: 0127-PC502003Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-PC502003Size:1 Each

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CAS Number

1805190-12-8

MDL Number

MFCD28740041

Purity

=95%

Smiles

[O-][N+](=O)c1cc(Br)c(cc1F)C#N

Chemical Information

2-Bromo-5-fluoro-4-nitrobenzonitrile

CAS Number	1805190-12-8
PubChem CID	118995097
IUPAC Name	2-bromo-5-fluoro-4-nitrobenzonitrile
Molecular Formula	C7H2BrFN2O2
Molecular Weight	245.01
XLogP	2.3
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	259

SMILES

C1=C(C(=CC(=C1F)[N+](=O)[O-])Br)C#N

InChI

InChI=1S/C7H2BrFN2O2/c8-5-2-7(11(12)13)6(9)1-4(5)3-10/h1-2H

InChIKey

CXRKHIFTNAZKPD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1805190-12-8

CID: 118995097

Formula: C7H2BrFN2O2

MW: 245.01

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.01
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	243.92837
Monoisotopic Mass	243.92837
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	259
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
PC101077-01	4-Bromo-2-fluoro-5-nitrobenzonitrile
PC111819-01	2-Bromo-4-fluoro-5-nitrobenzonitrile
PC103892-01	3-Bromo-5-fluoro-4-nitrobenzonitrile
PC1007276-01	3-Bromo-2-fluoro-5-nitrobenzonitrile
OR1033266-01	2-Bromo-4-methyl-5-nitrobenzonitrile
OR72109-01	4-Bromo-2-chloro-5-nitrobenzonitrile
OR82754	4-Bromo-2-methoxy-5-nitrobenzonitrile
OR11410-01	2-Bromo-5-nitrobenzonitrile
OR30919-01	5-Bromo-2-nitrobenzonitrile
OR400603-01	4-Bromo-2-nitrobenzonitrile

Catalog	Name
EFC37166-01	2-Bromo-4-fluoro-5-nitrobenzonitrile
FXC59733-01	4-Bromo-2-fluoro-6-nitrobenzonitrile
HXC07171-01	2-Bromo-6-fluoro-4-nitrobenzonitrile
FF64155-01	5-Fluoro-2-nitrobenzonitrile
AR-B06456-01	2-Fluoro-5-Nitrobenzonitrile
DXC85284-01	2-Fluoro-5-methyl-4-nitrobenzonitrile
159474	2-Chloro-4-fluoro-5-nitrobenzonitrile
JH66891	2-fluoro-4-hydroxy-5-nitrobenzonitrile
EJB53200-01	5-Fluoro-4-methyl-2-nitrobenzonitrile
SZB26980-01	4-Chloro-2-fluoro-5-nitrobenzonitrile