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110-00-9 molecular structure
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furan

ChemBase ID: 103281
Molecular Formular: C4H4O
Molecular Mass: 68.07396
Monoisotopic Mass: 68.02621475
SMILES and InChIs

SMILES:
o1cccc1
Canonical SMILES:
c1ccco1
InChI:
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
InChIKey:
YLQBMQCUIZJEEH-UHFFFAOYSA-N

Cite this record

CBID:103281 http://www.chembase.cn/molecule-103281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
furan
IUPAC Systematic name
oxole
5-oxacyclopenta-1,3-diene
5-oxacyclo-1,3-pentadiene
1,4-epoxybuta-1,3-diene
1,4-epoxy-1,3-butadiene
IUPAC Traditional name
furan
Synonyms
Furfuran
Divinylene oxide
tetrole oxide
FURAN
furane (misspelling)
Furan
呋喃
CAS Number
110-00-9
EC Number
203-727-3
MDL Number
MFCD00003222
Beilstein Number
103221
Merck Index
144296
PubChem SID
162102895
24851189
PubChem CID
8029
CHEBI ID
35559
CHEMBL
278980
Chemspider ID
7738
KEGG ID
C14275
Wikipedia Title
Furan

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1134913  LogD (pH = 7.4) 1.1134913 
Log P 1.1134913  Molar Refractivity 18.5714 cm3
Polarizability 7.190736 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless, volatile liquid expand Show data source
Melting Point
-85.6 °C expand Show data source
-85.6 °C expand Show data source
-86°C expand Show data source
Boiling Point
31.3 °C expand Show data source
32 °C expand Show data source
32 °C/758 mmHg(lit.) expand Show data source
32-33°C expand Show data source
Flash Point
-32.8 °F expand Show data source
-35 °C (closed cup) expand Show data source
-35°C(-31°F) expand Show data source
-36 °C expand Show data source
-69 °C expand Show data source
Auto Ignition Point
390 °C expand Show data source
Density
0.936 expand Show data source
0.936 g/ml expand Show data source
0.936 g/mL expand Show data source
0.936 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4220 expand Show data source
n20/D 1.421 expand Show data source
n20/D 1.421(lit.) expand Show data source
Vapor Pressure
1672 mmHg ( 55 °C) expand Show data source
31.66 psi ( 55 °C) expand Show data source
493 mmHg ( 20 °C) expand Show data source
493 mmHg at 20 °C expand Show data source
9.22 psi ( 20 °C) expand Show data source
Vapor Density
2.35 (Air = 1) expand Show data source
2.35 (vs air) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
RTECS
LT8524000 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2389 expand Show data source
UN2389 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
Australian Hazchem
3WE expand Show data source
Risk Statements
45-12-19-20/22-38-48/22-52/53-68 expand Show data source
45-12-19-20/22-38-48/22-68-52/53 expand Show data source
R:12-30-45 expand Show data source
R26/27/28, R45 expand Show data source
Safety Statements
53-45-61 expand Show data source
S:15-29-36/37/39-46-53 expand Show data source
S16, S37, S45, S28 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3A expand Show data source
Emergency Response Guidebook(ERG) Number
127 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
4
3
1
expand Show data source
LD50
rat > 2g/kg expand Show data source
Explode Limits
14.3 % expand Show data source
Lower:2.3%, upper:14.3% @ 20 °C expand Show data source
GHS Hazard statements
H224-H302-H315-H331-H341-H350-H373-H412 expand Show data source
H224-H350-H341-H373-H302-H332-H315-H412 expand Show data source
GHS Precautionary statements
P201-P210-P261-P273-P281-P311 expand Show data source
P210-P241-P260-P303+P361+P353-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 2389 3/PG 1 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
98% expand Show data source
99%, stab. with ca 250ppm BHT expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
~0.025% 2,6-di-tert-4-methylphenol as stabilizer expand Show data source
~0.025% 2,6-di-tert-butyl-4-methylphenol as stabilizer expand Show data source
0.025 wt. % BHT as inhibitor expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C4H4O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151175 external link
Purity: 99+%
1 ml = approx. 0.94 gm
NOT FOR EXPORT
Sigma Aldrich - 185922 external link
Packaging
5, 100, 500 mL in glass bottle
Sigma Aldrich - F19558 external link
Packaging
500 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Diels-Alder cycloadditions of furans with reactive dienophiles, followed by dehydration of the resulting 7-oxabicyclo[2.2.1]heptenes generate benzenes, often with unusual substitution patterns; review: Heterocycles, 22, 875 (1984). Adducts of furans with alkynes can be deoxygenated to give aromatics, by reduction with a low-valent Ti reagent: Synthesis, 787 (1984).
  • • Lithiation occurs at the 2-position. For the formation of furfuryl propargyl ethers and their subsequent base catalyzed intramolecular Diels-Alder cyclization to isobenzofuran derivatives, see: J. Org. Chem., 60,6168 (1995). 2,5-Dilithiation can be effected with n-BuLi - TMEDA: J. Chem. Soc., Perkin 1, 887 (1977), or n-BuLi - KO-t-Bu: Synthesis, 316 (1988). A Barbier-type reaction has been reported in which furan is reacted with a lithium carboxylate in the presence of Li metal and t-butyl chloride with sonication: J. Org. Chem., 60, 8 (1995), providing an easy access to 2-furyl ketones.
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PATENTS

PATENTS

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INTERNET

INTERNET

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