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19241-15-7 molecular structure
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2-isothiocyanato-1,4-dimethylbenzene

ChemBase ID: 8465
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
c1(ccc(c(c1)N=C=S)C)C
Canonical SMILES:
Cc1ccc(cc1N=C=S)C
InChI:
InChI=1S/C9H9NS/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
InChIKey:
RCBXZRJVMSWGAO-UHFFFAOYSA-N

Cite this record

CBID:8465 http://www.chembase.cn/molecule-8465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isothiocyanato-1,4-dimethylbenzene
IUPAC Traditional name
2-isothiocyanato-1,4-dimethylbenzene
Synonyms
2,5-Dimethylphenyl isothiocyanate
CAS Number
19241-15-7
MDL Number
MFCD00046798
PubChem SID
160971772
PubChem CID
140499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
004084 external link Add to cart Please log in.
Data Source Data ID
PubChem 140499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0219116  LogD (pH = 7.4) 4.021914 
Log P 4.021914  Molar Refractivity 53.2033 cm3
Polarizability 19.594536 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
120°C/8mm expand Show data source
Density
1.08 expand Show data source
Storage Warning
TOXIC, CORROSIVE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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