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39842-01-8 molecular structure
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1-isothiocyanato-2,4-dimethylbenzene

ChemBase ID: 8466
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
c1c(cc(c(c1)N=C=S)C)C
Canonical SMILES:
S=C=Nc1ccc(cc1C)C
InChI:
InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
InChIKey:
HOHSBFCSOARUBF-UHFFFAOYSA-N

Cite this record

CBID:8466 http://www.chembase.cn/molecule-8466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-2,4-dimethylbenzene
IUPAC Traditional name
1-isothiocyanato-2,4-dimethylbenzene
Synonyms
2,4-Dimethylphenyl isothiocyanate
4-Isothiocyanato-m-xylene
2,4-Dimethyl-1-isothiocyanatobenzene
CAS Number
39842-01-8
MDL Number
MFCD00022054
PubChem SID
160971773
PubChem CID
142386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0219107  LogD (pH = 7.4) 4.021914 
Log P 4.021914  Molar Refractivity 53.2033 cm3
Polarizability 19.594444 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
25-29°C expand Show data source
29-31°C expand Show data source
Boiling Point
122-124°C/8mm expand Show data source
122-130°C/8mm expand Show data source
Storage Warning
MOISTURE SENSITIVE, TOXIC, CORROSIVE expand Show data source
Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% 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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