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492-22-8 molecular structure
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9H-thioxanthen-9-one

ChemBase ID: 91091
Molecular Formular: C13H8OS
Molecular Mass: 212.26702
Monoisotopic Mass: 212.02958588
SMILES and InChIs

SMILES:
s1c2ccccc2c(=O)c2c1cccc2
Canonical SMILES:
O=c1c2ccccc2sc2c1cccc2
InChI:
InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKey:
YRHRIQCWCFGUEQ-UHFFFAOYSA-N

Cite this record

CBID:91091 http://www.chembase.cn/molecule-91091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-thioxanthen-9-one
IUPAC Traditional name
9H-thioxanthen-9-one
Synonyms
Thioxanthen-9-one
Thioxanthone
9-Oxothioxanthene
Thioxanthone
Thioxanthen-9-one
9-Oxo-9H-thioxanthene
9H-Thioxanthen-9-one 98%
9H-Thioxanthen-9-one
噻吨-9-酮
噻吨酮
9-噻吨酮
噻吨酮
噻吨-9-酮
9-噻吨酮
CAS Number
492-22-8
EC Number
207-749-4
MDL Number
MFCD00005066
Beilstein Number
140978
Merck Index
149369
PubChem SID
24900139
162077795
24889176
24889175
PubChem CID
10295

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6481025  LogD (pH = 7.4) 3.6481025 
Log P 3.6481025  Molar Refractivity 63.2596 cm3
Polarizability 24.312117 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
207-212 °C expand Show data source
209-212 °C expand Show data source
210-213 °C(lit.) expand Show data source
210-213°C expand Show data source
210-213°C expand Show data source
Boiling Point
273 °C/715 mmHg(lit.) expand Show data source
371-373 °C/715 mmHg(lit.) expand Show data source
371-373°C/715mm expand Show data source
371-373°C/715mm expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
rat ... Maoa(29253), Maob(25750) expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
≥98.5% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Empirical Formula (Hill Notation)
C13H8OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T34002 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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