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145736-61-4 molecular structure
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6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

ChemBase ID: 140636
Molecular Formular: C10H8ClNO2S
Molecular Mass: 241.69402
Monoisotopic Mass: 240.99642718
SMILES and InChIs

SMILES:
c1cc2c(cc1C(=O)CCl)NC(=O)CS2
Canonical SMILES:
ClCC(=O)c1ccc2c(c1)NC(=O)CS2
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)
InChIKey:
YDYLPMPVYALQKQ-UHFFFAOYSA-N

Cite this record

CBID:140636 http://www.chembase.cn/molecule-140636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
IUPAC Traditional name
6-(2-chloroacetyl)-2,4-dihydro-1,4-benzothiazin-3-one
Synonyms
6-Chloroacetyl-2H-1,4-benzothiazin-3(4H)-one
6-氯乙酰基-2H-1,4-苯并噻嗪-3(4H)-酮
CAS Number
145736-61-4
MDL Number
MFCD08276795
PubChem SID
162234877
24884344
PubChem CID
16218075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
658332 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.529137  H Acceptors
H Donor LogD (pH = 5.5) 1.3241597 
LogD (pH = 7.4) 1.3241568  Log P 1.3241597 
Molar Refractivity 62.4244 cm3 Polarizability 23.139359 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219-224 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H8ClNO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658332 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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