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23165-53-9 molecular structure
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4-chloro-1-isothiocyanato-2-methylbenzene

ChemBase ID: 87017
Molecular Formular: C8H6ClNS
Molecular Mass: 183.65794
Monoisotopic Mass: 182.99094788
SMILES and InChIs

SMILES:
N(=C=S)c1c(cc(cc1)Cl)C
Canonical SMILES:
S=C=Nc1ccc(cc1C)Cl
InChI:
InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKey:
XTYLRVPBHHRTMS-UHFFFAOYSA-N

Cite this record

CBID:87017 http://www.chembase.cn/molecule-87017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-isothiocyanato-2-methylbenzene
IUPAC Traditional name
4-chloro-1-isothiocyanato-2-methylbenzene
Synonyms
4-chloro-2-methylphenyl isothiocyanate
4-Chloro-o-tolyl isothiocyanate
4-Chloro-2-methylphenyl isothiocyanate
4-氯-2-甲基苯基异硫代异氰酸酯
CAS Number
23165-53-9
EC Number
245-472-0
MDL Number
MFCD00041089
Beilstein Number
2963683
PubChem SID
162074133
PubChem CID
90021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 90021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1125355  LogD (pH = 7.4) 4.112537 
Log P 4.112537  Molar Refractivity 52.9669 cm3
Polarizability 19.648195 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
33-35°C expand Show data source
Boiling Point
88-90°C/0.4mm expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2923 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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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