2,3,4-Trichloroanisole
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Basic information
- CAS
54135-80-7- Standard SMILES
COc1ccc(Cl)c(Cl)c1Cl- InChIKey
FRQUNVLMWIYOLV-UHFFFAOYSA-N- Molecular formula
- C7H5Cl3O
- Average molar mass
- 211.5 g/mol
- Monoisotopic mass
- 209.94059782
Names & identifiers
- Preferred name
- 2,3,4-Trichloroanisole
- IUPAC
- 1,2,3-trichloro-4-methoxybenzene
- English name
- 2,3,4-Trichloroanisole
- Molecular formula
- C7H5Cl3O
- Molecular weight
- 211.47
Names & synonyms
2,3,4-Trichloroanisole54135-80-71,2,3-TRICHLORO-4-METHOXYBENZENEBenzene, 1,2,3-trichloro-4-methoxy-FT5R63843SEINECS 258-990-7DTXSID10202477RefChem:441721DTXCID10124968258-990-72,3,4-TrichloroanisolMFCD00000541
Show more names
C17713400 2,3,4-Trichloroanisole4-Methoxy-1,2,3-trichlorobenzene2,3,4-Trichloroanisole, Pestanal2,3,4-Trichlorobenzene methyl ether2,3,4-TrichloroanisoleSolution,100mg/L,1ml
1,2,3-Trichloro-4-methoxy-benzene234-TrichloroanisoleSCHEMBL53547UNII-FT5R63843SSCHEMBL1047234SCHEMBL30715275MSK1581751,2,3-Trichloro-4-methoxybenzene #
Database identifiers
- CAS
54135-80-7- PubChem CID
- 41017
- DTXSID
DTXSID10202477- UNII
- FT5R63843S
- EC Number
- 258-990-7
- Nikkaji
- J209.016C
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 70 °C · 70°C
- Boiling point
- 303.65 °C · 303.65°C (rough estimate)
- Density
- 1.4907 · 1.4907 (rough estimate)
- refractive index
- 1.551 · 1.5510 (estimate)
- Water Solubility
- 10.8 mg/L · 10.8mg/L(25 ºC)
- BRN
- 2364316 · 2364316
- Henry's Law Constant
- 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3
- InChIKey
- FRQUNVLMWIYOLV-UHFFFAOYSA-N
- SMILES
- COc1ccc(Cl)c(Cl)c1Cl
- LogP
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
This chemical does not meet GHS hazard criteria for 9.3% (4 of 43) of reports.
H413 (90.7%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (90.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- 2811
- risk_code
- 20/21/22-36/37/38
- safety_code
- 26-36/37/39-24/25-22
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H413
- Hazard Classifications
- Aquatic Chronic 4
- Precautionary statements
- P273-P501
Chemistry & industry
Applications
Uses2,3,4-Trichloroanisole, is an intermediate for the synthesis of some methoxy-polychlorobiphenyl, and 2,3,4,7,8-Pentachlorodibenzofuran (P237975), used as standards for analytical, toxic, and biological studies.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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