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617-90-3 molecular structure
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furan-2-carbonitrile

ChemBase ID: 86934
Molecular Formular: C5H3NO
Molecular Mass: 93.08342
Monoisotopic Mass: 93.02146372
SMILES and InChIs

SMILES:
N#Cc1ccco1
Canonical SMILES:
N#Cc1ccco1
InChI:
InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H
InChIKey:
YXDXXGXWFJCXEB-UHFFFAOYSA-N

Cite this record

CBID:86934 http://www.chembase.cn/molecule-86934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
furan-2-carbonitrile
IUPAC Traditional name
2-cyanofuran
2-furonitrile
Synonyms
2-Cyanofuran
2-Furonitrile
2-Furonitrile
2-Furancarbonitrile
2-Furyl cyanide
Furan-2-carbonitrile
2-氰基呋喃
2-呋喃甲酰腈
2-呋喃甲腈
CAS Number
617-90-3
EC Number
210-537-4
MDL Number
MFCD00003223
Beilstein Number
107033
PubChem SID
162074050
24849823
PubChem CID
69245
Chemspider ID
62458
Wikipedia Title
2-Furonitrile

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.88958865  LogD (pH = 7.4) 0.88958865 
Log P 0.88958865  Molar Refractivity 24.1705 cm3
Polarizability 9.047047 Å3 Polar Surface Area 36.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless to light yellow expand Show data source
Boiling Point
146-148 °C(lit.) expand Show data source
146-148°C expand Show data source
146-148°C expand Show data source
147 °C expand Show data source
Flash Point
35 °C expand Show data source
35°C expand Show data source
35°C(95°F) expand Show data source
95 °F expand Show data source
Density
1.062 expand Show data source
1.064 expand Show data source
1.064 g/mL at 25 °C(lit.) expand Show data source
1.0650 @20 °C expand Show data source
Refractive Index
1.479 expand Show data source
1.4790 expand Show data source
n20/D 1.479(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN1992 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22 expand Show data source
10-20/21/22-41 expand Show data source
Safety Statements
23-36/37 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H312-H318-H332 expand Show data source
H311-H302-H332-H226 expand Show data source
GHS Precautionary statements
P260-P280H-P309-P310 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H3NO expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 159573 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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