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2719-32-6 molecular structure
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4-isothiocyanatobenzonitrile

ChemBase ID: 89727
Molecular Formular: C8H4N2S
Molecular Mass: 160.19576
Monoisotopic Mass: 160.00951914
SMILES and InChIs

SMILES:
N(=C=S)c1ccc(cc1)C#N
Canonical SMILES:
S=C=Nc1ccc(cc1)C#N
InChI:
InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKey:
DZFKAXLNKZXNHD-UHFFFAOYSA-N

Cite this record

CBID:89727 http://www.chembase.cn/molecule-89727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isothiocyanatobenzonitrile
IUPAC Traditional name
4-isothiocyanatobenzonitrile
Synonyms
4-isothiocyanatobenzonitrile
4-Cyanophenyl isothiocyanate
4-Cyanophenylisothiocyanate
CAS Number
2719-32-6
MDL Number
MFCD00041085
PubChem SID
162076584
PubChem CID
17626

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8511662  LogD (pH = 7.4) 2.8511672 
Log P 2.8511672  Molar Refractivity 48.8425 cm3
Polarizability 17.862232 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
119 - 123°C expand Show data source
119-123°C expand Show data source
Hydrophobicity(logP)
3.128 expand Show data source
Storage Warning
Corrosive/Lachrymatory/Keep Cold expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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