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7187-01-1 molecular structure
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(2E)-3-(furan-2-yl)prop-2-enenitrile

ChemBase ID: 147419
Molecular Formular: C7H5NO
Molecular Mass: 119.1207
Monoisotopic Mass: 119.03711379
SMILES and InChIs

SMILES:
c1cc(oc1)/C=C/C#N
Canonical SMILES:
N#C/C=C/c1ccco1
InChI:
InChI=1S/C7H5NO/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+
InChIKey:
ZHKAQNFBQHPERX-HNQUOIGGSA-N

Cite this record

CBID:147419 http://www.chembase.cn/molecule-147419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(furan-2-yl)prop-2-enenitrile
IUPAC Traditional name
2-furanacrylonitrile
Synonyms
2-Furanacrylonitrile, mixture of cis and trans
2-呋喃丙烯腈(顺反异构体混合物)
CAS Number
7187-01-1
EC Number
230-550-9
MDL Number
MFCD00003255
PubChem SID
162241607
24894796
PubChem CID
5325137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F19574 external link Add to cart Please log in.
Data Source Data ID
PubChem 5325137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4209484  LogD (pH = 7.4) 1.4209484 
Log P 1.4209484  Molar Refractivity 34.4301 cm3
Polarizability 12.392756 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)
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
Density
1.086 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.583(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F19574 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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