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75081-21-9 molecular structure
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4-(propan-2-yl)-9H-thioxanthen-9-one

ChemBase ID: 127914
Molecular Formular: C16H14OS
Molecular Mass: 254.34676
Monoisotopic Mass: 254.07653607
SMILES and InChIs

SMILES:
CC(C)c1cccc2c1sc1ccccc1c2=O
Canonical SMILES:
CC(c1cccc2c1sc1ccccc1c2=O)C
InChI:
InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3
InChIKey:
IKVYHNPVKUNCJM-UHFFFAOYSA-N

Cite this record

CBID:127914 http://www.chembase.cn/molecule-127914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(propan-2-yl)-9H-thioxanthen-9-one
IUPAC Traditional name
isopropyl thioxanthone
Synonyms
4-Isopropyl-thioxanthene-9-one
4-Isopropylthioxanthone
Isopropyl-9H-thioxanthen-9-one, mixture of 2- and 4-isomers
Isopropyl thioxanthone
4-异丙基-噻吨-9-酮
异丙基-9H-噻吨-9-酮(2、4位异构体混合物)
CAS Number
75081-21-9
83846-86-0
EC Number
281-065-4
MDL Number
MFCD00192247
PubChem SID
162222231
24861041
24865367
PubChem CID
158403
Wikipedia Title
Isopropyl_thioxanthone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8931117  LogD (pH = 7.4) 4.8931117 
Log P 4.8931117  Molar Refractivity 77.4504 cm3
Polarizability 29.769922 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H413 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C16H14OS expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 406317 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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