Methyl triclosan
Basic information
- CAS
4640-01-1- Standard SMILES
COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl- InChIKey
NLYDHBBTVWMLFD-UHFFFAOYSA-N- Molecular formula
- C13H9Cl3O2
- Average molar mass
- 303.6 g/mol
- Monoisotopic mass
- 301.966813
Overview
structure in first source
Names & identifiers
- Preferred name
- Methyl triclosan
- IUPAC
- 2,4-dichloro-1-(4-chloro-2-methoxyphenoxy)benzene
- English name
- Triclosan methyl ether
- Molecular formula
- C13H9Cl3O2
- Molecular weight
- 303.57
Names & synonyms
Methyl triclosan4640-01-1MethyltriclosanTriclosan methylMTCS cpdDTXSID00478745174UR1DP5Benzene, 4-chloro-1-(2,4-dichlorophenoxy)-2-methoxy-DTXCID0027850benzene, 2,4-dichloro-1-(4-chloro-2-methoxyphenoxy)-RefChem:158042Triclosan Methyl Ether
Show more names
Triclosan ImpurityTriclosan Impurity 1METHYL ETHER TRICLOSANTriclosan-methyl OEKANALC17803300 Triclosan-methyLetherTriclosan methyl ether in n-nonane
2,4-dichloro-1-(4-chloro-2-methoxyphenoxy)benzeneTriclosan-methylTriclosan-methyl etherMFCD040397002,4,4'-Trichloro-2'-methoxydiphenyl etherTox21_200199Triclosan-methyl, analytical standardAKOS030524102
Database identifiers
- CAS
4640-01-1- PubChem CID
- 627458
- DTXSID
DTXSID0047874- ChEMBL
CHEMBL2325395- UNII
- 5174UR1DP5
- EC Number
- 634-883-4
- Nikkaji
- J1.460.661K
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Melting point
- 210 · 210-217 °C
- Boiling point
- 210 · 210-217 °C
- Density
- 1.38 · 1.380±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
- form
- Oil to Solid
- color
- Colourless to Off-White
- Major Application
- cleaning productsclinicalcosmeticsfood and beveragesforensics and toxicologypersonal carepharmaceutical (small molecule)
- InChI
- 1S/C13H9Cl3O2/c1-17-13-7-9(15)3-5-12(13)18-11-4-2-8(14)6-10(11)16/h2-7H,1H3
- InChIKey
- NLYDHBBTVWMLFD-UHFFFAOYSA-N
- SMILES
- COc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
- FDA UNII
- 5174 UR1DP5 · 5174UR1DP5
- EPA Substance Registry System
- 4 · Benzene, 4-chloro-1-(2,4-dichlorophenoxy)-2-methoxy- (4640-01-1)
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- WGK 3
- ridadr
- UN 3082 9/PG 3
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- N
- safety_code
- 60-61
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesA bactericide detected in rivers and lakes. The current lot contains 8.7% d2, 0.2% d1 and 0.002% d0.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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