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57878-93-0 molecular structure
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2-chloro-1-isothiocyanato-4-methylbenzene

ChemBase ID: 51947
Molecular Formular: C8H6ClNS
Molecular Mass: 183.65794
Monoisotopic Mass: 182.99094788
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C)Cl)N=C=S
Canonical SMILES:
S=C=Nc1ccc(cc1Cl)C
InChI:
InChI=1S/C8H6ClNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
InChIKey:
UIZZXGXTVVWRED-UHFFFAOYSA-N

Cite this record

CBID:51947 http://www.chembase.cn/molecule-51947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-isothiocyanato-4-methylbenzene
IUPAC Traditional name
2-chloro-1-isothiocyanato-4-methylbenzene
Synonyms
2-Chloro-4-methylphenyl isothiocyanate
3-Chloro-4-(isothiocyanato)toluene
CAS Number
57878-93-0
MDL Number
MFCD00046791
PubChem SID
162056710
PubChem CID
143529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 143529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1125364  LogD (pH = 7.4) 4.112537 
Log P 4.112537  Molar Refractivity 52.9669 cm3
Polarizability 19.671778 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
138°C/20mm expand Show data source
Density
1.22 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
Toxic/Store under Nitrogen expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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