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247170-25-8 molecular structure
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4-chloro-1-fluoro-2-isothiocyanatobenzene

ChemBase ID: 100734
Molecular Formular: C7H3ClFNS
Molecular Mass: 187.6218232
Monoisotopic Mass: 186.965876
SMILES and InChIs

SMILES:
N(=C=S)c1cc(ccc1F)Cl
Canonical SMILES:
Fc1ccc(cc1N=C=S)Cl
InChI:
InChI=1S/C7H3ClFNS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChIKey:
RUASREJPMXNHLF-UHFFFAOYSA-N

Cite this record

CBID:100734 http://www.chembase.cn/molecule-100734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-fluoro-2-isothiocyanatobenzene
IUPAC Traditional name
4-chloro-1-fluoro-2-isothiocyanatobenzene
Synonyms
5-Chloro-2-fluorophenyl isothiocyanate 97%
5-chloro-2-fluorophenyl isothiocyanate
CAS Number
247170-25-8
MDL Number
MFCD01313224
PubChem SID
162086583
PubChem CID
2736579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7418175  LogD (pH = 7.4) 3.7418177 
Log P 3.7418177  Molar Refractivity 48.1421 cm3
Polarizability 17.579138 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic/Corrosive/Lachrymatory/Moisture Sensitive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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