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6095-82-5 molecular structure
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2-isothiocyanato-1,3,5-trimethylbenzene

ChemBase ID: 89488
Molecular Formular: C10H11NS
Molecular Mass: 177.26604
Monoisotopic Mass: 177.06122036
SMILES and InChIs

SMILES:
N(=C=S)c1c(cc(cc1C)C)C
Canonical SMILES:
S=C=Nc1c(C)cc(cc1C)C
InChI:
InChI=1S/C10H11NS/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
InChIKey:
KKYMYPLVBCVDPL-UHFFFAOYSA-N

Cite this record

CBID:89488 http://www.chembase.cn/molecule-89488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isothiocyanato-1,3,5-trimethylbenzene
IUPAC Traditional name
2-isothiocyanato-1,3,5-trimethylbenzene
Synonyms
2,4,6-Trimethylphenyl isothiocyanate 97%
mesityl isothiocyanate
CAS Number
6095-82-5
MDL Number
MFCD00022055
PubChem SID
162076368
PubChem CID
138659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.535331  LogD (pH = 7.4) 4.535335 
Log P 4.535335  Molar Refractivity 58.2445 cm3
Polarizability 21.361473 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
63-64°C expand Show data source
Boiling Point
144-145°C/10mm expand Show data source
Storage Warning
Toxic 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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