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206559-57-1 molecular structure
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1,4-difluoro-2-isothiocyanatobenzene

ChemBase ID: 179982
Molecular Formular: C7H3F2NS
Molecular Mass: 171.1672264
Monoisotopic Mass: 170.99542654
SMILES and InChIs

SMILES:
c1(c(ccc(c1)F)F)N=C=S
Canonical SMILES:
Fc1ccc(cc1N=C=S)F
InChI:
InChI=1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChIKey:
QVIDXDRFMDPVLA-UHFFFAOYSA-N

Cite this record

CBID:179982 http://www.chembase.cn/molecule-179982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-difluoro-2-isothiocyanatobenzene
IUPAC Traditional name
1,4-difluoro-2-isothiocyanatobenzene
Synonyms
2,5-Difluorophenyl isothiocyanate
CAS Number
206559-57-1
PubChem SID
164235892
PubChem CID
598621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 598621 external link
Chemik CHB69600 external link Add to cart
Data Source Data ID Price
Chemik
CHB69600 external link Add to cart Please log in.
Data Source Data ID
PubChem 598621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.280475 
LogD (pH = 7.4) 3.280475  Log P 3.280475 
Molar Refractivity 43.5537 cm3 Polarizability 15.405092 Å3
Polar Surface Area 12.36 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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