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Chloropyrazine
CAS: 14508-49-7 | C4H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14508-49-7
Molecular Formula:
C4H3ClN2
Molecular Mass:
114.54 g/mol
Names and Synonyms:
Chloropyrazine
Pyrazine, 2-chloro-
Pyrazine, chloro-
2-Chloropyrazine
Chloropyrazine
Pyrazin-2-yl chloride
Identifiers:
SMILES:
Clc1cnccn1
InChI:
InChI=1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H
Key Properties
Boiling Point
153.5 °C
CAS Common Chemistry
Melting Point
99-100 °C
CAS Common Chemistry
Density
1.28 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.54 g/mol | CAS Common Chemistry |
| 114.53499999999998 g/mol | RDKit | |
| 113.99847577599999 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 153.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GELVZYOEQVJIRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | Chloropyrazine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.13 | RDKit |
| Molar Refractivity | 27.041999999999998 | RDKit |
