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262-20-4 molecular structure
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phenoxathiine

ChemBase ID: 110845
Molecular Formular: C12H8OS
Molecular Mass: 200.25632
Monoisotopic Mass: 200.02958588
SMILES and InChIs

SMILES:
O1c2ccccc2Sc2ccccc12
Canonical SMILES:
c1ccc2c(c1)Sc1c(O2)cccc1
InChI:
InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
InChIKey:
GJSGGHOYGKMUPT-UHFFFAOYSA-N

Cite this record

CBID:110845 http://www.chembase.cn/molecule-110845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenoxathiine
IUPAC Traditional name
phenothioxin
Synonyms
Phenoxathiin
PHENOXATHIIN
Phenoxathiine
吩噁噻
吩恶噻
CAS Number
262-20-4
EC Number
205-975-8
MDL Number
MFCD00046933
Beilstein Number
143232
PubChem SID
24853091
162096073
PubChem CID
9217

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6890366  LogD (pH = 7.4) 3.6890366 
Log P 3.6890366  Molar Refractivity 58.9249 cm3
Polarizability 22.991236 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
52-56 °C(lit.) expand Show data source
56-58°C expand Show data source
Boiling Point
150-152 °C/5 mmHg(lit.) expand Show data source
150-152°C/5mm expand Show data source
RTECS
SP6825000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H8OS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216548 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 218820 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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