5-Chloro-2-nitrotoluene

CAT: 0926-FC70700-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FC70700-01Size:100 g

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CAS Number

5367-28-2

Synonyms

4-Chloro-2-methyl-1-nitrobenzene

MDL Number

MFCD00024579

Smiles

CC1=C (C=CC (=C1) Cl) [N+] (=O) [O-]

Molecular Formula

C7H6ClNO2

Molecular Weight

171.58 g/mol

Controlled

Chemical Information

3-Chloro-6-nitrotoluene

CAS Number	5367-28-2
PubChem CID	79329
IUPAC Name	4-chloro-2-methyl-1-nitrobenzene
Molecular Formula	C7H6ClNO2
Molecular Weight	171.58
XLogP	3.5
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	157

SMILES

CC1=C(C=CC(=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3

InChIKey

NSMZCUAVEOTJDS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5367-28-2

CID: 79329

Formula: C7H6ClNO2

MW: 171.58

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.58
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	171.0087061
Monoisotopic Mass	171.0087061
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157
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
FC00620-01	2-Chloro-5-nitrotoluene
QBA37164-01	2-Bromo-4-chloro-5-nitrotoluene
HAA14978-01	4-Acetamido-2-chloro-5-nitrotoluene
AAA12186-01	2-Chloro-4-nitrotoluene
FC52326-01	4-Chloro-2-nitrotoluene
FC55220-01	2-Chloro-3-nitrotoluene
FB158928-01	2-Bromo-5-nitrotoluene
FC71247-01	3-Chloro-4-nitrotoluene
FD74747-01	4,5-DIMETHOXY-2-NITROTOLUENE
FB67155	4-Bromo-2-fluoro-5-nitrotoluene

Catalog	Name
TRC-C597145-2.5G	2-Chloro-5-nitrotoluene
sc-256909	5-Chloro-2-nitrotoluene
OR908513-01	3-Chloro-5-nitrotoluene
PC27850-01	2-Chloro-4-fluoro-5-nitrotoluene
430050-01	4-Acetamido-2-chloro-5-nitrotoluene
PC99261	2-Chloro-5-fluoro-6-nitrotoluene
OR1551	3-Chloro-2-iodo-5-nitrotoluene
OR400114	2-Bromo-5-chloro-4-nitrotoluene
OR918001	2-Amino-6-chloro-5-nitrotoluene
sc-226568	4-Chloro-2-fluoro-5-nitrotoluene