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81431-98-3 molecular structure
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2-isothiocyanatobenzonitrile

ChemBase ID: 7911
Molecular Formular: C8H4N2S
Molecular Mass: 160.19576
Monoisotopic Mass: 160.00951914
SMILES and InChIs

SMILES:
c1cc(c(cc1)C#N)N=C=S
Canonical SMILES:
S=C=Nc1ccccc1C#N
InChI:
InChI=1S/C8H4N2S/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
InChIKey:
GDHYPPBFBJXNRE-UHFFFAOYSA-N

Cite this record

CBID:7911 http://www.chembase.cn/molecule-7911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isothiocyanatobenzonitrile
IUPAC Traditional name
2-isothiocyanatobenzonitrile
Synonyms
2-Cyanophenyl isothiocyanate
CAS Number
81431-98-3
MDL Number
MFCD00060361
PubChem SID
160971218
PubChem CID
144947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
003208 external link Add to cart Please log in.
Data Source Data ID
PubChem 144947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.851167  LogD (pH = 7.4) 2.8511672 
Log P 2.8511672  Molar Refractivity 48.8425 cm3
Polarizability 17.865679 Å3 Polar Surface Area 36.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-61°C expand Show data source
Storage Warning
IRRITANT, KEEP COLD, LACHRYMATOR expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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