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704-38-1 molecular structure
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bis(thiophen-2-yl)methanone

ChemBase ID: 86035
Molecular Formular: C9H6OS2
Molecular Mass: 194.27334
Monoisotopic Mass: 193.98600681
SMILES and InChIs

SMILES:
O=C(c1cccs1)c1cccs1
Canonical SMILES:
O=C(c1cccs1)c1cccs1
InChI:
InChI=1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
InChIKey:
GUTQMBQKTSGBPQ-UHFFFAOYSA-N

Cite this record

CBID:86035 http://www.chembase.cn/molecule-86035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(thiophen-2-yl)methanone
IUPAC Traditional name
di-thiophen-2-yl-methanone
Synonyms
Di-2-thienyl ketone
Di(thien-2-yl)methanone
2,2'-Carbonyldi(thiophene)
Bis-2-thienyl ketone
2-(2-Thenoyl)thiophene
dithien-2-ylmethanone
双(2-噻吩)酮
CAS Number
704-38-1
EC Number
000-000-0
MDL Number
MFCD00052096
Beilstein Number
129168
PubChem SID
162073151
24868473
PubChem CID
69713

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2583616  LogD (pH = 7.4) 3.2583616 
Log P 3.2583616  Molar Refractivity 50.4133 cm3
Polarizability 19.329273 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
87-90°C expand Show data source
90 - 94°C expand Show data source
90-94 °C(lit.) expand Show data source
90-94°C expand Show data source
Hydrophobicity(logP)
2.644 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H6OS2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 449377 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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