2,6-Dichloroanisole - CAS 1984-65-2

Name: 2,6-Dichloroanisole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1,3-dichloro-2-methoxybenzene
Description:	2,6-Dichloroanisole (CAS# 1984-65-2) is used as a reagent in the synthesis of the potent antineoplastic agent, Deoxynyboquinone. 2,6-Dichloroanisole is also used as a reagent in the preparation of naphthyridinone, pyrimidinone, and oxazinone derivatives for treatment of schizophrenia, other mental disorders, and central nervous system disorders.
Molecular Weight:	177.03
Molecular Formula:	C7H6Cl2O
Canonical SMILES:	COC1=C(C=CC=C1Cl)Cl
InChI:	InChI=1S/C7H6Cl2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
InChI Key:	KZLMCDNAVVJKPX-UHFFFAOYSA-N
Boiling Point:	117 °C / 20 mmHg
Density:	1.29 g/cm³
MDL:	MFCD00000575
LogP:	3.00200

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
19071569	20070330	Analysis for chloroanisoles and chlorophenols in cork by stir bar sorptive extraction and gas chromatography-mass spectrometry	Talanta
17134712	20070105	Fast and sensitive method to determine chloroanisoles in cork using an internally cooled solid-phase microextraction fiber	Journal of chromatography. A
16405979	20060224	Quantification of chloroanisoles in cork using headspace solid-phase microextraction and gas chromatography with electron capture detection	Journal of chromatography. A
15595557	20041112	Dynamic headspace coupled to perevaporation for the analysis of anisoles in wine by gas chromatography-ion-trap tandem mass spectrometry	Journal of chromatography. A
15499927	20040917	Analysis of anisoles in wines using pervaporation coupled to gas chromatography-mass spectrometry	Journal of chromatography. A

Complexity:	97.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.9795702
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	175.9795702
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2