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52317-97-2 molecular structure
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4-fluoro-1-isothiocyanato-2-methylbenzene

ChemBase ID: 97047
Molecular Formular: C8H6FNS
Molecular Mass: 167.2033432
Monoisotopic Mass: 167.02049842
SMILES and InChIs

SMILES:
N(=C=S)c1c(cc(cc1)F)C
Canonical SMILES:
S=C=Nc1ccc(cc1C)F
InChI:
InChI=1S/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKey:
WFIPMZZOAIIOOG-UHFFFAOYSA-N

Cite this record

CBID:97047 http://www.chembase.cn/molecule-97047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-1-isothiocyanato-2-methylbenzene
IUPAC Traditional name
4-fluoro-1-isothiocyanato-2-methylbenzene
Synonyms
4-Fluoro-2-methylphenyl isothiocyanate 98%
CAS Number
52317-97-2
MDL Number
MFCD00046805
PubChem SID
162083674
PubChem CID
2737399

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.651192  LogD (pH = 7.4) 3.6511943 
Log P 3.6511943  Molar Refractivity 48.3785 cm3
Polarizability 17.436695 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
102°C/20mm expand Show data source
Storage Warning
Toxic/Corrosive/Lachrymatory/Moisture Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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