CAS 2112-22-3 2,3-Dichloro-6-nitrobenzonitrile (HCID 2736020)

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Basic information

CAS: 2112-22-3
Standard SMILES: N#Cc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIKey: RDFDRMZYAXQLRT-UHFFFAOYSA-N
Molecular formula: C7H2Cl2N2O2
Average molar mass: 217.01 g/mol
Monoisotopic mass: 215.94933266

Names & identifiers

Preferred name: 2,3-Dichloro-6-nitrobenzonitrile
IUPAC: 2,3-dichloro-6-nitrobenzonitrile
English name: 2,3-Dichloro-6-nitrobenzonitrile
Molecular formula: C7H2Cl2N2O2
Molecular weight: 217.01

Names & synonyms

2,3-Dichloro-6-nitrobenzonitrile2112-22-3DTXSID20371087RefChem:442038DTXCID30322121640-513-2Benzonitrile, 2,3-dichloro-6-nitro-MFCD00728596Anagrelide Impurity 18SCHEMBL272708AKOS015850387CS-W021485

Show more names

TIMTEC-BB SBB010021Anagrelide Impurity 142,3-Dichloro-6-nitrobenzonitrile 97%2,3-dichloro-6-nitrobenzonitrile (for Anagrelide)

AS-91672,3-Dichloro-6-nitrobenzonitrile, 97%F116352-Cyano-3,4-dichloronitrobenzene2,3-dichloro-6-nitrobenzenecarbonitrileAMY7785,6-dichloro-2-nitrobenzonitrile2,3-dichloro-6-nitro-benzonitrile

Database identifiers

CAS: 2112-22-3
PubChem CID: 2736020
DTXSID: DTXSID20371087
EC Number: 640-513-2

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 257

Physicochemical properties

Melting point: 93 · 93-96 °C(lit.)
Boiling point: 343.7 · 343.7±42.0 °C(Predicted)
Density: 1.61 · 1.61±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
color: Beige
InChI: 1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)4(3-10)7(5)9/h1-2H
InChIKey: RDFDRMZYAXQLRT-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Cl)c(Cl)c1C#N
CAS DataBase Reference: 2112 · 2112-22-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesAnagrelide intermediate.

Uses2,3-Dichloro-6-nitrobenzonitrile may be employed as a starting reagent for the synthesis of ethyl (2-amino-5,6-dichlorobenzyl)glycinate.

General Description2,3-Dichloro-6-nitrobenzonitrile can be synthesized from 4-nitro-1,2,3-trichlorobenzene. It is formed as an intermediate during the synthesis of anagrelide.