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38985-64-7 molecular structure
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1-fluoro-2-isothiocyanatobenzene

ChemBase ID: 8319
Molecular Formular: C7H4FNS
Molecular Mass: 153.1767632
Monoisotopic Mass: 153.00484835
SMILES and InChIs

SMILES:
C(=Nc1ccccc1F)=S
Canonical SMILES:
S=C=Nc1ccccc1F
InChI:
InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey:
OAGDRIUTLPDSMJ-UHFFFAOYSA-N

Cite this record

CBID:8319 http://www.chembase.cn/molecule-8319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-2-isothiocyanatobenzene
IUPAC Traditional name
1-fluoro-2-isothiocyanatobenzene
Synonyms
1-fluoro-2-isothiocyanatobenzene
2-Fluorophenyl isothiocyanate
CAS Number
38985-64-7
MDL Number
MFCD00004800
PubChem SID
160971626
PubChem CID
97520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1377728  LogD (pH = 7.4) 3.137773 
Log P 3.137773  Molar Refractivity 43.3373 cm3
Polarizability 15.674073 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
104°C/12mm expand Show data source
Density
1.24 expand Show data source
Refractive Index
1.6254 expand Show data source
Storage Warning
LACHRYMATOR, TOXIC, CORROSIVE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
true expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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