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21663-51-4 molecular structure
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2-isothiocyanatoheptane

ChemBase ID: 51961
Molecular Formular: C8H15NS
Molecular Mass: 157.2764
Monoisotopic Mass: 157.09252049
SMILES and InChIs

SMILES:
CC(CCCCC)N=C=S
Canonical SMILES:
CC(N=C=S)CCCCC
InChI:
InChI=1S/C8H15NS/c1-3-4-5-6-8(2)9-7-10/h8H,3-6H2,1-2H3
InChIKey:
UPTLUDLHIIYPNC-UHFFFAOYSA-N

Cite this record

CBID:51961 http://www.chembase.cn/molecule-51961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isothiocyanatoheptane
IUPAC Traditional name
2-isothiocyanatoheptane
Synonyms
2-Heptyl isothiocyanate
CAS Number
21663-51-4
MDL Number
MFCD00060399
PubChem SID
162056724
PubChem CID
140853

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056566 external link Add to cart Please log in.
Data Source Data ID
PubChem 140853 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6992614  LogD (pH = 7.4) 3.6992614 
Log P 3.6992614  Molar Refractivity 48.8235 cm3
Polarizability 19.374283 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
100°C/10mm expand Show data source
Density
0.91 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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