Basic information
- CAS
50375-10-5- Standard SMILES
COc1c(Cl)ccc(Cl)c1Cl- InChIKey
OTFNCXLUCRUNCH-UHFFFAOYSA-N- Molecular formula
- C7H5Cl3O
- Average molar mass
- 211.5 g/mol
- Monoisotopic mass
- 209.940598
Names & identifiers
- Preferred name
- 2,3,6-Trichloroanisole
- IUPAC
- 1,2,4-trichloro-3-methoxybenzene
- English name
- 2,3,6-TRICHLOROANISOLE
- Molecular formula
- C7H5Cl3O
- Molecular weight
- 211.47
Names & synonyms
2,3,6-TRICHLOROANISOLE50375-10-5Benzene, 1,2,4-trichloro-3-methoxy-4KA09EQ48NEINECS 256-561-9DTXSID60198432RefChem:441860DTXCID90120923256-561-91,2,4-Trichloro-3-methoxybenzene1,2,4-Trichloro-3-methoxy-benzeneMFCD00000548
Show more names
2,3,6-TRICHLOROANISOL2,5,6-TrichloroanisoleLubiprostone Impurity 152,3,6-Trichloroanisole-d32,3,6-TRICHLOROANISOLE PESTANAL3-Methoxy-1,2,4-trichlorobenzeneC17713600 2,3,6-Trichloroanisole
UNII-4KA09EQ48NSCHEMBL2355429SCHEMBL3393602SCHEMBL3752325SCHEMBL29536407MSK29361,2,4-Trichloro-3-methoxybenzene #DB-051763
Database identifiers
- CAS
50375-10-5- PubChem CID
- 39656
- DTXSID
DTXSID60198432- UNII
- 4KA09EQ48N
- EC Number
- 256-561-9
- Nikkaji
- J209.017A
Properties
Computed structural properties
- 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
LogP3.76
Physicochemical properties
- Melting point
- 45 °C · 45°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)
- Flash point
- 113 °C · 113 °C
- Henry's Law Constant
- 1.1 · 1.1×10-2 mol/(m3Pa) at 25℃, Diaz et al. (2005)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C7H5Cl3O/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,1H3
- InChIKey
- OTFNCXLUCRUNCH-UHFFFAOYSA-N
- SMILES
- COc1c(Cl)ccc(Cl)c1Cl
- FDA UNII
- 4 KA09EQ48N · 4KA09EQ48N
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 100% (4 of 4) of all reports.
Not Classified
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- WGK 3
- ridadr
- UN2811 6.1/PG 3
- safety_code
- 22-24/25
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Applications
UsesRefer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Upstream & downstream products
Upstream raw materials
Suppliers16 total
盐城通铭生物科技有限公司15195160625 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
珠海奥博凯生物医药技术有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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