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13203-39-9 molecular structure
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1-(2-isothiocyanatoethyl)-4-methylbenzene

ChemBase ID: 52000
Molecular Formular: C10H11NS
Molecular Mass: 177.26604
Monoisotopic Mass: 177.06122036
SMILES and InChIs

SMILES:
C(Cc1ccc(cc1)C)N=C=S
Canonical SMILES:
S=C=NCCc1ccc(cc1)C
InChI:
InChI=1S/C10H11NS/c1-9-2-4-10(5-3-9)6-7-11-8-12/h2-5H,6-7H2,1H3
InChIKey:
GLZKGBMKYHSHAI-UHFFFAOYSA-N

Cite this record

CBID:52000 http://www.chembase.cn/molecule-52000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-isothiocyanatoethyl)-4-methylbenzene
IUPAC Traditional name
1-(2-isothiocyanatoethyl)-4-methylbenzene
Synonyms
4-Methylphenethyl isothiocyanate
CAS Number
13203-39-9
MDL Number
MFCD00046823
PubChem SID
162056763
PubChem CID
139409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056606 external link Add to cart Please log in.
Data Source Data ID
PubChem 139409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5962057  LogD (pH = 7.4) 3.5962057 
Log P 3.5962057  Molar Refractivity 55.7379 cm3
Polarizability 21.463787 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
155°C/20mm expand Show data source
Density
1.07 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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