CAS 95-89-6 3-Chloro-2,5-dimethylpyrazine (HCID 66771)

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Basic information

CAS: 95-89-6
Standard SMILES: Cc1cnc(C)c(Cl)n1
InChIKey: NNBALVIZMGWZHS-UHFFFAOYSA-N
Molecular formula: C6H7ClN2
Average molar mass: 142.58 g/mol
Monoisotopic mass: 142.0297759

Names & identifiers

Preferred name: 3-Chloro-2,5-dimethylpyrazine
IUPAC: 3-chloro-2,5-dimethylpyrazine
English name: 3-CHLORO-2,5-DIMETHYLPYRAZINE
Molecular formula: C6H7ClN2
Molecular weight: 142.59

Names & synonyms

3-Chloro-2,5-dimethylpyrazine95-89-6Pyrazine, 3-chloro-2,5-dimethyl-T2GK7ZW2EDEINECS 202-463-6UNII-T2GK7ZW2EDNSC 40820NSC-408202-CHLORO-3,6-DIMETHYLPYRAZINEDTXSID60241715RefChem:93380DTXCID90164206

Show more names

2,5-Dimethyl-3-chloropyrazine3-CHLORO-2,5-DIMETHYLPIAZINE3-CHLORO-2,5-DIMETHYL-1,4-DIAZINE3-Chloro-2,5-dimethylpyrazine,93%3-Chloro-2,5-dimethylpyrazine >3-Chloro-2,5-diMethylpyrazine 98%3-Chloro-2,5-diMethylpyrazine, 97+%3-CHLORO-2,5-DIMETHYLPYRAZINE ISO 9001：2015 REACH

202-463-6NNBALVIZMGWZHS-UHFFFAOYSA-N3-chloro-2,5-dimethyl-pyrazineMFCD00006143AKOS000120130CS-W004093AB00609Z104479244

Database identifiers

CAS: 95-89-6
PubChem CID: 66771
DTXSID: DTXSID60241715
UNII: T2GK7ZW2ED
EC Number: 202-463-6
Nikkaji: J151.378H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Experimental & physicochemical properties

LogP1.5

Physicochemical properties

Boiling point: 66 · 66-69 °C/9 mmHg (lit.)
Density: 1.181 g/mL · 1.181 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.527(lit.)
Flash point: 182 °F · 182 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
pka: -0.11 · -0.11±0.10(Predicted)
color: Colorless to Light orange to Yellow
InChI: 1S/C6H7ClN2/c1-4-3-8-5(2)6(7)9-4/h3H,1-2H3
InChIKey: NNBALVIZMGWZHS-UHFFFAOYSA-N
SMILES: Cc1cnc(C)c(Cl)n1
CAS DataBase Reference: 95 · 95-89-6(CAS DataBase Reference)
EWG's Food Scores

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, multi-purpose combination respirator cartridge (US)
wgk: 3
rtecs: UQ2462000
hs_code: 29339900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210-P280-P403+P235-P501

Chemistry & industry

Applications

Uses3-Chloro-2,5-dimethylpyrazine participates in cross-coupling reactions involving chlroropyrazines with 1-substituted indoles. Occasionally this reaction is catalyzed by iron.