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13735-12-1 molecular structure
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6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-one

ChemBase ID: 88885
Molecular Formular: C9H7ClOS
Molecular Mass: 198.66928
Monoisotopic Mass: 197.99061352
SMILES and InChIs

SMILES:
S1CCC(=O)c2c1ccc(c2)Cl
Canonical SMILES:
Clc1ccc2c(c1)C(=O)CCS2
InChI:
InChI=1S/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey:
OKHUUKHZUNKSQA-UHFFFAOYSA-N

Cite this record

CBID:88885 http://www.chembase.cn/molecule-88885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-one
IUPAC Traditional name
6-chloro-2,3-dihydro-1-benzothiopyran-4-one
Synonyms
6-Chlorothiochroman-4-one
6-Chlorothiochroman-4-one
6-chloro-3,4-dihydro-2H-1-benzothiin-4-one
6-chloro-2,3-dihydro-4H-thiochromen-4-one
6-氯硫代二氢色原-4-酮
6-氯硫代苯并二氢吡喃-4-酮
CAS Number
13735-12-1
EC Number
000-000-0
MDL Number
MFCD00052997
Beilstein Number
124621
PubChem SID
24882334
162075783
PubChem CID
248065

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.290352  H Acceptors
H Donor LogD (pH = 5.5) 2.597719 
LogD (pH = 7.4) 2.597719  Log P 2.597719 
Molar Refractivity 52.214 cm3 Polarizability 20.094402 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65 - 67°C expand Show data source
65-69°C expand Show data source
67-71 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.952 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
43 expand Show data source
Safety Statements
26-37 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H317 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H7ClOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 630691 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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