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23163-86-2 molecular structure
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1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene

ChemBase ID: 7335
Molecular Formular: C8H3ClF3NS
Molecular Mass: 237.6293296
Monoisotopic Mass: 236.96268244
SMILES and InChIs

SMILES:
c1cc(c(cc1N=C=S)C(F)(F)F)Cl
Canonical SMILES:
S=C=Nc1ccc(c(c1)C(F)(F)F)Cl
InChI:
InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey:
AHFPRSSHNSGRCU-UHFFFAOYSA-N

Cite this record

CBID:7335 http://www.chembase.cn/molecule-7335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
Synonyms
4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate 99%
4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate
CAS Number
23163-86-2
MDL Number
MFCD00041090
PubChem SID
160970642
PubChem CID
520026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 520026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.476963  LogD (pH = 7.4) 4.476964 
Log P 4.476964  Molar Refractivity 53.8994 cm3
Polarizability 19.101896 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)
Melting Point
34-36°C expand Show data source
Boiling Point
104-105°C/15mm expand Show data source
248-251°C expand Show data source
Flash Point
>110°C expand Show data source
Density
1.440 expand Show data source
1.47 expand Show data source
Refractive Index
1.59 expand Show data source
1.5900 expand Show data source
Storage Warning
Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
IRRITANT-HARMFUL, KEEP COLD, LACHRYMATOR expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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