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Molecule
1-(3-Chloro-4-methyl)-3,3-dimethylurea
CAS: 15545-48-9 · C10H13ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15545-48-9
- Molecular Formula
- C10H13ClN2O
- Molecular Mass
- 212.68 g/mol
Identifiers
CAS Registry Number
15545-48-9
SMILES
Cc1ccc(N=C(O)N(C)C)cc1Cl
InChI Key
JXCGFZXSOMJFOA-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
Names and Synonyms
- 1-(3-Chloro-4-methyl)-3,3-dimethylurea Synonym
- Chlortoluron Synonym
- Urea, N′-(3-chloro-4-methylphenyl)-N,N-dimethyl- Synonym
- Urea, 3-(3-chloro-p-tolyl)-1,1-dimethyl- Synonym
- N′-(3-Chloro-4-methylphenyl)-N,N-dimethylurea Synonym
- Chlorotoluron Synonym
- Chlortoluron Synonym
- 1-(3-Chloro-4-methylphenyl)-3,3-dimethylurea Synonym
- N-(3-Chloro-4-methylphenyl)-N′,N′-dimethylurea Synonym
- Dicuran Synonym
- 3-(3-Chloro-p-tolyl)-1,1-dimethylurea Synonym
- N,N-Dimethyl-N′-(3-chloro-4-methylphenyl)urea Synonym
- CGA 15646 Synonym
- Syncuran 80DP Synonym
- Syncuran Synonym
- N-(3-Chloro-4-tolyl)-N′,N′-dimethylurea Synonym
- Lentipur Forte Synonym
- Tolurex Synonym
- Dicuran 500FL Synonym
- C 2242 Synonym
- 1,1-Dimethyl-3-(3-chloro-4-methylphenyl)urea Synonym
- Lentipur Flo Synonym
- Lentipur Synonym
- Lentipur 500SC Synonym
- Tolurgan Synonym
- Klortosan Synonym
- 3-(3-Chloro-4-methylphenyl)-1,1-dimethylurea Synonym
- Shvat SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.68 g/mol | CAS Common Chemistry |
| 212.677 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlortoluron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(C(Cl)=C1)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=JXCGFZXSOMJFOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | Chlortoluron | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.830000000000005 Ų | RDKit |
| 35.83 Ų | RDKit | |
| 35.6 Ų | chempirical lib | |
| LogP | 2.7555200000000015 | RDKit |
| 2.7555 | RDKit | |
| Molar Refractivity | 59.59980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 212.071640716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 212.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13ClN2O.
