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2719-32-6 molecular structure
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4-isothiocyanatobenzonitrile

ChemBase ID: 150035
Molecular Formular: C8H4N2S
Molecular Mass: 160.19576
Monoisotopic Mass: 160.00951914
SMILES and InChIs

SMILES:
c1cc(ccc1C#N)N=C=S
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:150035 http://www.chembase.cn/molecule-150035.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-氰基苯基异硫氰酸酯
CAS Number
2719-32-6
EC Number
220-323-2
MDL Number
MFCD00041085
Beilstein Number
2802621
PubChem SID
162244197
24871962
PubChem CID
17626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17626 external link

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
118-122°C expand Show data source
119-123 °C(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
NX8479500 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
UN2923 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
NCC6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 484660 external link
Packaging
2 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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