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40465-45-0 molecular structure
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4-isocyanatobenzonitrile

ChemBase ID: 149555
Molecular Formular: C8H4N2O
Molecular Mass: 144.13016
Monoisotopic Mass: 144.03236276
SMILES and InChIs

SMILES:
c1cc(ccc1C#N)N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1)C#N
InChI:
InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKey:
TVSXDZNUTPLDKY-UHFFFAOYSA-N

Cite this record

CBID:149555 http://www.chembase.cn/molecule-149555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isocyanatobenzonitrile
IUPAC Traditional name
4-isocyanatobenzonitrile
Synonyms
4-Cyanophenyl isocyanate
4-isocyanatobenzonitrile
4-氰基苯异氰酸酯
CAS Number
40465-45-0
EC Number
254-934-0
MDL Number
MFCD00037038
PubChem SID
24872859
162243720
PubChem CID
170380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 170380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7388977  LogD (pH = 7.4) 1.7388977 
Log P 1.7388977  Molar Refractivity 40.8516 cm3
Polarizability 14.472727 Å3 Polar Surface Area 53.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101 - 104°C expand Show data source
101-104 °C(lit.) expand Show data source
Hydrophobicity(logP)
-0.652 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2206 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
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 + H312 + H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
NCC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493783 external link
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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