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1,3-Dichloro-2-ethynylbenzene

1,3-Dichloro-2-ethynylbenzene - CAS 6575-25-3

Catalog:	BB032819
Product Name:	1,3-Dichloro-2-ethynylbenzene
CAS:	6575-25-3
Synonyms:	1,3-dichloro-2-ethynylbenzene; 1,3-dichloro-2-ethynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1,3-dichloro-2-ethynylbenzene
Description:	1,3-Dichloro-2-ethynylbenzene (CAS# 6575-25-3) is a useful research chemical.
Molecular Weight:	171.02
Molecular Formula:	C8H4Cl2
Canonical SMILES:	C#CC1=C(C=CC=C1Cl)Cl
InChI:	InChI=1S/C8H4Cl2/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChI Key:	MBZVWRBXABOVIF-UHFFFAOYSA-N
LogP:	2.97470

Publication Number	Title	Priority Date
CN-108329347-A	A method of preparing Î²-chloro alkenyl phosphono analog derivative	20180115
CN-108329347-B	Method for preparing Î² -chloroalkenylphosphono derivatives	20180115
WO-2019055808-A1	HORMONE RECEPTOR MODULATORS FOR THE TREATMENT OF MUTAGENIC AND FIBROTIC METABOLIC CONDITIONS AND DISORDERS	20170914
CN-111655680-A	Hormone receptor modulators for the treatment of metabolic mutations and fibrotic conditions and disorders	20170914
EP-3681881-A1	Hormone receptor modulators for treating metabolic mutagenic and fibrotic conditions and disorders	20170914

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.9690055
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	169.9690055
Rotatable Bond Count:	1
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4