4-Chloro-3-nitrobenzonitrile

CAT: 0926-FC02229-01Size: 0.1 KgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FC02229-01Size:0.1 Kg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

939-80-0

MDL Number

MFCD00016987

Smiles

C1=CC (=C (C=C1C#N) [N+] (=O) [O-]) Cl

Molecular Formula

C7H3ClN2O2

Molecular Weight

182.56 g/mol

Controlled

Chemical Information

Benzonitrile, 4-chloro-3-nitro-

CAS Number	939-80-0
PubChem CID	13655
IUPAC Name	4-chloro-3-nitrobenzonitrile
Molecular Formula	C7H3ClN2O2
Molecular Weight	182.56
XLogP	2
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	229

SMILES

C1=CC(=C(C=C1C#N)[N+](=O)[O-])Cl

InChI

InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H

InChIKey

XBLPHYSLHRGMNW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 939-80-0

CID: 13655

Formula: C7H3ClN2O2

MW: 182.56

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.56
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	181.9883050
Monoisotopic Mass	181.9883050
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
JBA66229	3-Chloro-4-nitrobenzonitrile
FC70769-01	4-Chloro-2-nitrobenzonitrile
FFC92145-01	4-Chloro-3-fluoro-5-nitrobenzonitrile
TIA96190-01	3-Amino-4-chloro-5-nitrobenzonitrile
JBA66228	3-Chloro-2-nitrobenzonitrile
FC67771-01	2-Chloro-3-nitrobenzonitrile
SZB26980-01	4-Chloro-2-fluoro-5-nitrobenzonitrile
FA17539-01	4-Amino-3-nitrobenzonitrile
TAA49515-01	3-Hydroxy-4-nitrobenzonitrile
FM02115-01	4-Methyl-3-nitrobenzonitrile

Catalog	Name
OR23758-01	4-chloro-3-nitrobenzonitrile
OR938611-01	3-Chloro-4-nitrobenzonitrile
OR30311-01	2-Chloro-4-nitrobenzonitrile
OR15042-01	4-Chloro-2-nitrobenzonitrile
430221-01	4-Amino-3-chloro-5-nitrobenzonitrile
PC1002733-01	3-Chloro-5-fluoro-4-nitrobenzonitrile
425086-01	3-Chloro-5-nitrobenzonitrile
416623-01	2-Chloro-3-nitrobenzonitrile
OR401015-01	3-Chloro-2-nitrobenzonitrile
435682-01	5-Bromo-4-chloro-2-nitrobenzonitrile