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Molecule
Triclocarban
CAS: 101-20-2 · C13H9Cl3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-20-2
- Molecular Formula
- C13H9Cl3N2O
- Molecular Mass
- 315.59 g/mol
Identifiers
CAS Registry Number
101-20-2
SMILES
OC(=Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1
InChI Key
ICUTUKXCWQYESQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
Names and Synonyms
- Triclocarban Common Name
- Urea, N-(4-chlorophenyl)-N′-(3,4-dichlorophenyl)- Synonym
- Carbanilide, 3,4,4′-trichloro- Synonym
- N-(4-Chlorophenyl)-N′-(3,4-dichlorophenyl)urea Synonym
- ENT 26925 Synonym
- Cutisan Synonym
- TCC Synonym
- 3,4,4′-Trichlorocarbanilide Synonym
- Triclocarban Synonym
- 3,4,4′-Trichlorodiphenylurea Synonym
- N-(3,4-Dichlorophenyl)-N′-(4-chlorophenyl)urea Synonym
- Cusiter Synonym
- Genoface Synonym
- Procutene Synonym
- Solubacter Synonym
- 1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl) urea Synonym
- 3-(4-Chlorophenyl)-1-(3,4-dichlorophenyl)urea Synonym
- NSC 72005 Synonym
- Preventol SB extra Synonym
- Preventol SB Synonym
- Cuticura Synonym
- Trichlorocarban Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.59 g/mol | CAS Common Chemistry |
| 315.587 g/mol | RDKit | |
| 315.578 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triclocarban | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1)NC2=CC=C(Cl)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ICUTUKXCWQYESQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255.2-256 °C | CAS Common Chemistry |
| Name | Triclocarban | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 5.304400000000002 | RDKit |
| 5.3044 | RDKit | |
| Molar Refractivity | 81.26050000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 313.97804594800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 315.59 g/mol. Edit any field — others recompute live.
