6-Chloroacetyl-2H-1,4-benzothiazin-3(4H)-one - CAS 145736-61-4

Catalog:	BB009996
Product Name:	6-Chloroacetyl-2H-1,4-benzothiazin-3(4H)-one
CAS:	145736-61-4
Synonyms:	6-(2-chloroacetyl)-4H-1,4-benzothiazin-3-one

Technical Data

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Computed Properties

IUPAC Name:	6-(2-chloroacetyl)-4H-1,4-benzothiazin-3-one
Description:	6-Chloroacetyl-2H-1,4-benzothiazin-3(4H)-one (CAS# 145736-61-4) is used as a reactant in the preparation of heteroarenes as antibacterials.
Molecular Weight:	241.69
Molecular Formula:	C10H8ClNO2S
Canonical SMILES:	C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CCl
InChI:	InChI=1S/C10H8ClNO2S/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChI Key:	YDYLPMPVYALQKQ-UHFFFAOYSA-N
Boiling Point:	487.4 °C at 760 mmHg
Density:	1.411 g/cm³
MDL:	MFCD08276795
LogP:	2.29030

Publication Number	Title	Priority Date
EP-3115361-A1	Heterocyclic compounds, and preparation method and use thereof	20140307
EP-3115361-B1	Heterocyclic compounds, and preparation method and use thereof	20140307
US-10174011-B2	Heterocyclic compounds, process for preparation of the same and use thereof	20140307
US-2017158680-A1	Heterocyclic compounds, process for preparation of the same and use thereof	20140307
WO-2015131856-A1	Heterocyclic compounds, and preparation method and use thereof	20140307

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Related Functional Groups

Thiazines

[133778-09-3]
4-Phenyl-1,2-thiazinan-3-one 1,1-dioxide
[6270-74-2]
3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid
[1823553-64-5]
7-Bromo-2,3-dihydro-4H-1,3-benzothiazin-4-one 1,1-dioxide
[90814-91-8]
7-Bromo-2H-[1,4]-benzothiazin-3(4H)-one
[22726-30-3]
7-Methoxy-1,4-benzothiazin-3(4H)-one
[30322-02-2]
7-Methyl-1,4-benzothiazin-3(4H)-one

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P333+P313, P363, P405, and P501
Signal Word:	Danger

Complexity:	285
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	240.9964274
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	240.9964274
Rotatable Bond Count:	2
Topological Polar Surface Area:	71.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7