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899806-25-8 molecular structure
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1-chloro-3-fluoro-2-isothiocyanatobenzene

ChemBase ID: 98503
Molecular Formular: C7H3ClFNS
Molecular Mass: 187.6218232
Monoisotopic Mass: 186.965876
SMILES and InChIs

SMILES:
N(=C=S)c1c(cccc1F)Cl
Canonical SMILES:
S=C=Nc1c(F)cccc1Cl
InChI:
InChI=1S/C7H3ClFNS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
InChIKey:
DFQHWRCYXUNZDH-UHFFFAOYSA-N

Cite this record

CBID:98503 http://www.chembase.cn/molecule-98503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-fluoro-2-isothiocyanatobenzene
IUPAC Traditional name
1-chloro-3-fluoro-2-isothiocyanatobenzene
Synonyms
1-Chloro-3-fluoro-2-isothiocyanatobenzene
2-Chloro-6-fluorophenyl isothiocyanate
CAS Number
899806-25-8
PubChem SID
162084923
PubChem CID
26599140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC57023 external link Add to cart Please log in.
Data Source Data ID
PubChem 26599140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 17.6059 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.7418177  LogD (pH = 7.4) 3.7418177 
Log P 3.7418177  Molar Refractivity 48.1421 cm3

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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