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39511-08-5 molecular structure
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(2E)-3-(furan-2-yl)prop-2-enal

ChemBase ID: 110348
Molecular Formular: C7H6O2
Molecular Mass: 122.12134
Monoisotopic Mass: 122.03677943
SMILES and InChIs

SMILES:
O=C/C=C/c1ccco1
Canonical SMILES:
O=C/C=C/c1ccco1
InChI:
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H
InChIKey:
VZIRCHXYMBFNFD-UHFFFAOYSA-N

Cite this record

CBID:110348 http://www.chembase.cn/molecule-110348.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-enal
3-(furan-2-yl)prop-2-enal
IUPAC Traditional name
2-propenal, 3-(2-furanyl)-
Synonyms
3-(2-Furyl)acrolein
2-Furanacrolein
trans-3-(2-Furyl)acrolein
(E)-3-(furan-2-yl)acrylaldehyde
β-(2-FURYL)ACROLEIN
Furan-2-acrolein
3-(2-呋喃基)丙烯醛
2-呋喃丙烯醛
反-3-(2-呋喃基)丙烯醛
CAS Number
39511-08-5
623-30-3
EC Number
210-785-3
MDL Number
MFCD00003256
Beilstein Number
107570
PubChem SID
162095912
24900974
24894813
PubChem CID
1549521
FEMA ID
2494
Council of Europe Number
2252
Flavis Number
13.034

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0377166  LogD (pH = 7.4) 1.0377166 
Log P 1.0377166  Molar Refractivity 34.5254 cm3
Polarizability 12.627066 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
48-50 °C(lit.) expand Show data source
49-52°C expand Show data source
49-55 °C(lit.) expand Show data source
Boiling Point
100-102 °C/12 mmHg(lit.) expand Show data source
143 °C/37 mmHg(lit.) expand Show data source
95°C/5mm expand Show data source
Flash Point
210.2 °F expand Show data source
99 °C expand Show data source
99°C(210°F) expand Show data source
Organoleptic
woody; nutty; spicy expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
LT8528500 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
1759 expand Show data source
UN1759 expand Show data source
MSDS Link
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
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-27-28-36/37/39-45 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
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
H314 expand Show data source
H314-H318-H302 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 1759 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
97% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H6O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214631 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - F20602 external link
Packaging
25 g in glass bottle
Sigma Aldrich - W249408 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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