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Triclosan
CAS: 3380-34-5 | C12H7Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3380-34-5
Molecular Formula:
C12H7Cl3O2
Molecular Mass:
289.55 g/mol
Names and Synonyms:
Triclosan
Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-
5-Chloro-2-(2,4-dichlorophenoxy)phenol
2,4,4′-Trichloro-2′-hydroxydiphenyl ether
Irgasan CH 3565
Irgasan DP 300
2-Hydroxy-2′,4,4′-trichlorodiphenyl ether
2′,4′,4-Trichloro-2-hydroxydiphenyl ether
2,2′-Oxybis(1′,5′-dichlorophenyl-5-chlorophenol)
4-Chloro-2-hydroxyphenyl 2,4-dichlorophenyl ether
Triclosan
CH 3565
2′,4,4′-Trichloro-2-hydroxydiphenyl ether
Irgasan
3-Chloro-6-(2,4-dichlorophenoxy)phenol
Irgasan DP 3000
Zilesan UW
THDP
Bacti-Stat soap
Irgasan DP 30
DP 300
Irgasan PE 30
Irgasan PG 60
Irgacide LP 10
Microban Additive B
Ultra-Fresh NM 100
NM 100
Microban B
Irgaguard B 1000
Tinosan AM 100
Tinosan AM 110
Yujiexin
Vinyzene DP 7000
TCCP
2′-Hydroxy-2,4,4′-trichlorodiphenyl ether
Irgasan DP 400
Oletron
Cansan TCH
SterZac
CH 3635
Sapoderm
Gamophen
Aquasept
Sanitized XTX
Irgacare MP
Irgaguard B 1325
Ultra-Fresh NM-V 2
Microban
2,4,4′-Trichloro-2′-hydroxyldiphenyl ether
Microfresh Liquid Formulation 9200-200
Invasan
Invasan DP 300R
Microfresh 9200-200
Anvasan AM 110
Anvasan AM 110 new
2-(2,4-Dichlorophenoxy)-5-chlorophenol
Germicide CA
Identifiers:
SMILES:
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
Key Properties
Boiling Point
50-54 °C
CAS Common Chemistry
Melting Point
54-57.3 °C
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 | 289.55 g/mol | CAS Common Chemistry |
| 289.54499999999996 g/mol | RDKit | |
| 287.951162504 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triclosan | CAS Common Chemistry |
| Boiling Point | 50-54 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | CAS Common Chemistry |
| InChI Key | InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-57.3 °C | CAS Common Chemistry |
| Name | Triclosan | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 5.144700000000002 | RDKit |
| Molar Refractivity | 69.65280000000003 | RDKit |
