4-Nitrobenzal fluoride

CAT: 0127-PC57047-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-PC57047-01Size:1 g

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CAS Number

29848-57-5

Synonyms

1- (Difluoromethyl) -4-nitrobenzene, 4- (Difluoromethyl) nitrobenzene, alpha, alpha-Difluoro-4-nitrotoluene

MDL Number

MFCD16659620

Purity

=95%

Smiles

[O-][N+](=O)c1ccc(cc1)C(F)F

Chemical Information

1-(Difluoromethyl)-4-nitrobenzene

CAS Number	29848-57-5
PubChem CID	640443
IUPAC Name	1-(difluoromethyl)-4-nitrobenzene
Molecular Formula	C7H5F2NO2
Molecular Weight	173.12
XLogP	2.6
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	161

SMILES

C1=CC(=CC=C1C(F)F)[N+](=O)[O-]

InChI

InChI=1S/C7H5F2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H

InChIKey

RMHPWPAKPAVHTB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29848-57-5

CID: 640443

Formula: C7H5F2NO2

MW: 173.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	173.12
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	173.02883473
Monoisotopic Mass	173.02883473
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	161
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
PC57057-01	3-Nitrobenzal fluoride
PC57055	2-Nitrobenzal fluoride
PC56788-01	4-Nitrobenzyl fluoride
PC56784-01	2-Nitrobenzyl fluoride
PC56786-01	3-Nitrobenzyl fluoride
PC1008200-01	4-Methoxyphenoxytetrafluoroethanesulphonyl fluoride
PC1001461-01	4-Fluorobenzenesulfonyl fluoride
PC5637-01	4-Methoxymetanilyl fluoride
PC900114-01	4-Bromobenzenesulfonyl fluoride
PC103858-01	4-Hydroxybenzenesulfonyl fluoride

Catalog	Name
XCA39840	4-Bromobenzoyl fluoride
433044-01	4-Methoxymetanilyl fluoride
431230-01	4-Bromobenzenesulfonyl fluoride
N495818	4-Nitrobenzyl fluoride
GTR19216453-01	Thalidomide 4-fluoride
AR-A02209-01	4-Aminobenzyl Fluoride
AAA34989	4-Chlorobenzenesulfonyl fluoride
sc-290457	4-Nitrobenzenesulfonyl Fluoride
GTR19235961-01	4-Fluorophenoxytetrafluoroethanesulfonyl fluoride
AAA45949-01	4-Bromobenzyl fluoride