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306935-86-4 molecular structure
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2-isothiocyanato-1-methyl-3-(propan-2-yl)benzene

ChemBase ID: 51964
Molecular Formular: C11H13NS
Molecular Mass: 191.29262
Monoisotopic Mass: 191.07687042
SMILES and InChIs

SMILES:
c1(c(cccc1C)C(C)C)N=C=S
Canonical SMILES:
S=C=Nc1c(C)cccc1C(C)C
InChI:
InChI=1S/C11H13NS/c1-8(2)10-6-4-5-9(3)11(10)12-7-13/h4-6,8H,1-3H3
InChIKey:
RDFPHTAQERHCES-UHFFFAOYSA-N

Cite this record

CBID:51964 http://www.chembase.cn/molecule-51964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isothiocyanato-1-methyl-3-(propan-2-yl)benzene
IUPAC Traditional name
1-isopropyl-2-isothiocyanato-3-methylbenzene
Synonyms
2-Isopropyl-6-methylphenyl isothiocyanate
CAS Number
306935-86-4
102561-43-3
MDL Number
MFCD00060370
PubChem SID
162056727
PubChem CID
588475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 588475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.753499  LogD (pH = 7.4) 4.7535014 
Log P 4.7535014  Molar Refractivity 62.3529 cm3
Polarizability 23.288294 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
92°C/3mm expand Show data source
Density
1.02 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
Toxic/Corrosive/Lachrymatory/Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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