3,4-Difluoro-5-nitrobenzonitrile

CAT: 0926-FD142037-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-FD142037-01Size:50 mg

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CAS Number

1119454-07-7

MDL Number

MFCD11110377

Smiles

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

Molecular Formula

C7H2F2N2O2

Molecular Weight

184.1 g/mol

Controlled

Chemical Information

3,4-Difluoro-5-nitrobenzonitrile

CAS Number	1119454-07-7
PubChem CID	44886977
IUPAC Name	3,4-difluoro-5-nitrobenzonitrile
Molecular Formula	C7H2F2N2O2
Molecular Weight	184.10
XLogP	1.7
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	257

SMILES

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

InChI

InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)2-6(7(5)9)11(12)13/h1-2H

InChIKey

KMDZJXUOUOWZAK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1119454-07-7

CID: 44886977

Formula: C7H2F2N2O2

MW: 184.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.10
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	184.00843363
Monoisotopic Mass	184.00843363
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	257
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
XGA92132	2,5-Difluoro-4-nitrobenzonitrile
FD32867-01	2,4-Difluoro-5-nitrobenzonitrile
TJB59613	3,5-Difluoro-2-nitrobenzonitrile
FD70440-01	2,6-Difluoro-3-nitrobenzonitrile
FFC92145-01	4-Chloro-3-fluoro-5-nitrobenzonitrile
MVB86992-01	3-Fluoro-5-methoxy-4-nitrobenzonitrile
TIA96190-01	3-Amino-4-chloro-5-nitrobenzonitrile
PZB72033	4-Amino-3-bromo-5-nitrobenzonitrile
ZBA67415	3-Bromo-5-nitrobenzonitrile
EMB00002	3-Hydroxy-5-nitrobenzonitrile

Catalog	Name
PC49640-01	3,5-Difluoro-4-nitrobenzonitrile
PC56908	3,4-Difluoro-5-nitrobenzonitrile
273206-01	2,4-Difluoro-5-nitrobenzonitrile
PC103276-01	2,5-Difluoro-4-nitrobenzonitrile
PC502143-01	3,5-Difluoro-2-nitrobenzonitrile
PC1006922-01	2,3-Difluoro-5-nitrobenzonitrile
PC1002438-01	2,5-Difluoro-3-nitrobenzonitrile
PC520622	2,4-Difluoro-3-nitrobenzonitrile
420839-01	2,6-Difluoro-3-nitrobenzonitrile
PC102688-01	2,3-Difluoro-6-nitrobenzonitrile