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86093-76-7 molecular structure
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2-(trifluoromethyl)thiophene

ChemBase ID: 97466
Molecular Formular: C5H3F3S
Molecular Mass: 152.1375296
Monoisotopic Mass: 151.99075576
SMILES and InChIs

SMILES:
s1cccc1C(F)(F)F
Canonical SMILES:
FC(c1cccs1)(F)F
InChI:
InChI=1S/C5H3F3S/c6-5(7,8)4-2-1-3-9-4/h1-3H
InChIKey:
FKGYFHXXFBKLNH-UHFFFAOYSA-N

Cite this record

CBID:97466 http://www.chembase.cn/molecule-97466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)thiophene
IUPAC Traditional name
2-(trifluoromethyl)thiophene
Synonyms
2-(Trifluoromethyl)thiophene
2-(Trifluoromethyl)thiophene 95%
CAS Number
86093-76-7
MDL Number
MFCD04973785
PubChem SID
162084073
PubChem CID
2760785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7639756  LogD (pH = 7.4) 2.7639756 
Log P 2.7639756  Molar Refractivity 28.9216 cm3
Polarizability 10.4125185 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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