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Molecule
Fenclorim
CAS: 3740-92-9 · C10H6Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3740-92-9
- Molecular Formula
- C10H6Cl2N2
- Molecular Mass
- 225.08 g/mol
Identifiers
CAS Registry Number
3740-92-9
SMILES
Clc1cc(Cl)nc(-c2ccccc2)n1
InChI Key
NRFQZTCQAYEXEE-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H
Names and Synonyms
- Fenclorim Common Name
- Pyrimidine, 4,6-dichloro-2-phenyl- Synonym
- 4,6-Dichloro-2-phenylpyrimidine Synonym
- 2-Phenyl-4,6-dichloropyrimidine Synonym
- CGA 123407 Synonym
- Fenclorim Synonym
- NSC 27713 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.08 g/mol | CAS Common Chemistry |
| 225.07800000000003 g/mol | RDKit | |
| 225.078 g/mol | RDKit | |
| 225.072 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=NRFQZTCQAYEXEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.9 °C | CAS Common Chemistry |
| Name | Fenclorim | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 3.450400000000002 | RDKit |
| 3.4504 | RDKit | |
| Molar Refractivity | 57.488000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.990803552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 225.08 g/mol. Edit any field — others recompute live.
