2,4,6-Trichloroanisole - CAS 87-40-1

Catalog:	BB038423
Product Name:	2,4,6-Trichloroanisole
CAS:	87-40-1
Synonyms:	1,3,5-trichloro-2-methoxybenzene

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	1,3,5-trichloro-2-methoxybenzene
Description:	2,4,6-Trichloroanisole (CAS# 87-40-1) is a useful research chemical compound.
Molecular Weight:	211.47
Molecular Formula:	C7H5Cl3O
Canonical SMILES:	COC1=C(C=C(C=C1Cl)Cl)Cl
InChI:	InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChI Key:	WCVOGSZTONGSQY-UHFFFAOYSA-N
Boiling Point:	132 °C / 28 mmHg (lit.)
Melting Point:	61 - 62 °C
Density:	1.416 g/cm³
Solubility:	0.01 mg/mL at 20 °C
Appearance:	Solid
LogP:	3.65540

Publication Number	Title	Priority Date
CN-113249263-A	Bacillus subtilis UJSQL 01 and application thereof	20210601
CN-113072166-A	Oxidation treatment method for smelly substances in water	20210325
CN-112098558-A	Method for simultaneously determining various cork pollutants in wine	20200921
KR-20210122385-A	Cosmetic composition containing the natural extracts for improving or preventing acne	20200331
WO-2021201333-A1	Cosmetic composition for alleviating or preventing acne, containing natural extracts as active ingredients	20200331

PMID	Publication Date	Title	Journal
23089513	20121123	Headspace-multicapillary column-ion mobility spectrometry for the direct analysis of 2,4,6-trichloroanisole in wine and cork samples	Journal of chromatography. A
22981490	20121115	A framework for identifying characteristic odor compounds in municipal wastewater effluent	Water research
23000180	20121102	Method development and validation for the determination of 2,4,6-tribromoanisole, 2,4,6-tribromophenol, 2,4,6-trichloroanisole, and 2,4,6-trichlorophenol in various drug products using stir bar sorptive extraction and gas chromatography-tandem mass spectrometry detection	Journal of chromatography. A
23015463	20121001	Headspace-single drop microextraction with a commercial capillary electrophoresis instrument	Electrophoresis
22704882	20120727	Optimisation of ultrasound-assisted emulsification microextraction method with solidification of floating organic drop for the analysis of cork taint responsible compounds in wine	Journal of chromatography. A

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.940598
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.940598
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4