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70124-90-2 molecular structure
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2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

ChemBase ID: 93055
Molecular Formular: C9H6F3NS
Molecular Mass: 217.2108496
Monoisotopic Mass: 217.01730486
SMILES and InChIs

SMILES:
S(c1ccc(cc1)CC#N)C(F)(F)F
Canonical SMILES:
N#CCc1ccc(cc1)SC(F)(F)F
InChI:
InChI=1S/C9H6F3NS/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChIKey:
HZIDFDPCOAUCGK-UHFFFAOYSA-N

Cite this record

CBID:93055 http://www.chembase.cn/molecule-93055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
IUPAC Traditional name
2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
Synonyms
4-(Trifluoromethylthio)phenylacetonitrile
4-(Trifluoromethylthio)phenylacetonitrile 98%
4-(三氟甲基硫基)苯乙腈
CAS Number
70124-90-2
MDL Number
MFCD00236354
PubChem SID
24879473
162079753
PubChem CID
2777905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.637669  LogD (pH = 7.4) 3.637669 
Log P 3.637669  Molar Refractivity 49.3304 cm3
Polarizability 18.071339 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.889958 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.331 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.490(lit.) expand Show data source
Storage Warning
Toxic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CF3SC6H4CH2CN expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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