2-Chloro-5-nitrobenzonitrile

CAT: 0926-FC38743-01Size: 250 gDry Ice: NoHazardous: No

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CAT#:0926-FC38743-01Size:250 g

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CAS Number

16588-02-6

MDL Number

MFCD00007292

Smiles

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

Molecular Formula

C7H3ClN2O2

Molecular Weight

182.56 g/mol

Controlled

Chemical Information

2-Chloro-5-nitrobenzonitrile

CAS Number	16588-02-6
PubChem CID	85504
IUPAC Name	2-chloro-5-nitrobenzonitrile
Molecular Formula	C7H3ClN2O2
Molecular Weight	182.56
XLogP	2.2
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=C1[N+](=O)[O-])C#N)Cl

InChI

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

InChIKey

ZGILLTVEEBNDOB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16588-02-6

CID: 85504

Formula: C7H3ClN2O2

MW: 182.56

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.56
XLogP3	2.2
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
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FC70769-01	4-Chloro-2-nitrobenzonitrile
FC67771-01	2-Chloro-3-nitrobenzonitrile
JBA66228	3-Chloro-2-nitrobenzonitrile
FFC92145-01	4-Chloro-3-fluoro-5-nitrobenzonitrile
TIA96190-01	3-Amino-4-chloro-5-nitrobenzonitrile
FF64155-01	5-Fluoro-2-nitrobenzonitrile
CJA01667-01	5- (Bromomethyl) -2-nitrobenzonitrile

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