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3380-34-5

Basic Information
CAS No.: 3380-34-5
Name: Triclosan
Molecular Structure:
Molecular Structure of 3380-34-5 (Triclosan)
Formula: C12H7Cl3O2
Molecular Weight: 289.55
Synonyms: Phenol,5-chloro-2-(2,4-dichlorophenoxy)-;CH 3565;5-Chloro-2-(2,4-dichlorophenoxy)phenol;Irgasan DP 300;Triclosin;VIV 20 (Triclosan);ALT-TCS;2,4,4'-Trichloro-2'-hydroxy diphenylether (Triclosan);IRGASAN DP300;
EINECS: 222-182-2
Density: 1.49 g/cm3
Melting Point: 56-60 °C(lit.)
Boiling Point: 344.6 °C at 760 mmHg
Flash Point: 162.2 °C
Solubility: 微溶于水,在稀碱中溶解度适中,溶于乙醇、丙酮等有机
Appearance: powder
Hazard Symbols: IrritantXi, DangerousN
Risk Codes: 36/38-50/53-36/37/38
Safety: 26-39-46-60-61-24/25-22-36
Transport Information: UN 3077 9/PG 3
PSA: 29.46000
LogP: 5.14470
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Specification

The Triclosan is an organic compound with the formula C12H7Cl3O2. The IUPAC name of this chemical is 5-chloro-2-(2,4-dichlorophenoxy)phenol. With the CAS registry number 3380-34-5, it is also named as 2,4,4'-Trichloro-2'-hydroxydiphenyl ether. The product's categories are Intermediates; Miscellaneous; Organics; Biphenyl & Diphenyl Ether; Organic Building Blocks; Oxygen Compounds; Phenols. Besides, it should be stored in a dry dry and well-ventilated place.

The Triclosan is present in soaps, deodorants, toothpastes, shaving creams, mouth washes, and cleaning supplies, and is infused in an increasing number of consumer products, such as kitchen utensils, toys, bedding, socks, and trash bags. Triclosan has been shown to be effective in reducing and controlling bacterial contamination on the hands and on treated products. More recently, showering or bathing with 2% triclosan has become a recommended regimen for the decolonization of patients whose skin is carrying methicillin-resistant Staphylococcus aureus (MRSA) following the successful control of MRSA outbreaks in several clinical settings.

Physical properties about Triclosan are: (1)ACD/LogP: 5.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.17; (4)ACD/LogD (pH 7.4): 5.03; (5)ACD/BCF (pH 5.5): 5015.37; (6)ACD/BCF (pH 7.4): 3607.97; (7)ACD/KOC (pH 5.5): 15475.83; (8)ACD/KOC (pH 7.4): 11133.05; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 69.26 cm3; (15)Molar Volume: 194.3 cm3; (16)Polarizability: 27.45×10-24cm3; (17)Surface Tension: 51.7 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 162.2 °C; (20)Enthalpy of Vaporization: 61.19 kJ/mol; (21)Boiling Point: 344.6 °C at 760 mmHg; (22)Vapour Pressure: 3.26E-05 mmHg at 25°C.

Uses of Triclosan: it can be used to produce 2-(2,4-dichloro-phenoxy)-4,5-dichloro-phenol at temperature of 20 °C. It will need reagent SO2Cl2. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
It is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. If swallowed, seek medical advice immediately and show this container or label. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and eye/face protection, do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. This material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
(2)InChI: InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
(3)InChIKey: XEFQLINVKFYRCS-UHFFFAOYAS
(4)Std. 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
(5)Std. InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 84mg/kg (84mg/kg)   Yakkyoku. Pharmacy. Vol. 28, Pg. 985, 1977.
mouse LD50 oral 4530mg/kg (4530mg/kg)   "Pesticides Symposia; Collection of Papers Presented at the Sixth & Seventh Inter-American Conferences on Toxicology and Occupational Medicine, Miami, FL," Miami, FL, J.L. Halos, 1968-70Vol. 6, Pg. 245, 1968/1970.
mouse LD50 subcutaneous 3800mg/kg (3800mg/kg)   Yakkyoku. Pharmacy. Vol. 28, Pg. 985, 1977.
rabbit LD50 skin 9300mg/kg (9300mg/kg)   Industrial Medicine and Surgery. Vol. 38, Pg. 64, 1969.
rat LD50 intraperitoneal 89mg/kg (89mg/kg)   Yakkyoku. Pharmacy. Vol. 28, Pg. 985, 1977.
rat LD50 intravenous 29mg/kg (29mg/kg)   Industrial Medicine and Surgery. Vol. 38, Pg. 64, 1969.
rat LD50 oral 3700mg/kg (3700mg/kg)   "Pesticides Symposia; Collection of Papers Presented at the Sixth & Seventh Inter-American Conferences on Toxicology and Occupational Medicine, Miami, FL," Miami, FL, J.L. Halos, 1968-70Vol. 6, Pg. 245, 1968/1970.
rat LD50 subcutaneous 3900mg/kg (3900mg/kg)   Yakkyoku. Pharmacy. Vol. 28, Pg. 985, 1977.