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71105-17-4 molecular structure
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1,2-diisothiocyanatobenzene

ChemBase ID: 52539
Molecular Formular: C8H4N2S2
Molecular Mass: 192.26076
Monoisotopic Mass: 191.98159014
SMILES and InChIs

SMILES:
c1(c(cccc1)N=C=S)N=C=S
Canonical SMILES:
S=C=Nc1ccccc1N=C=S
InChI:
InChI=1S/C8H4N2S2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1-4H
InChIKey:
RPFLVLIPBDQGAQ-UHFFFAOYSA-N

Cite this record

CBID:52539 http://www.chembase.cn/molecule-52539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diisothiocyanatobenzene
IUPAC Traditional name
1,2-diisothiocyanatobenzene
Synonyms
1,2-Phenylene diisothiocyanate
CAS Number
71105-17-4
MDL Number
MFCD00060366
PubChem SID
162057302
PubChem CID
144459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 144459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.016896  LogD (pH = 7.4) 4.0168962 
Log P 4.0168962  Molar Refractivity 60.1838 cm3
Polarizability 21.745329 Å3 Polar Surface Area 24.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
56-58°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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