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3-(2-FURYL)ACROLEIN structure

3-(2-FURYL)ACROLEIN
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1. Names and Identifiers
1.1 Name
3-(2-FURYL)ACROLEIN
1.2 Synonyms
(2E)-3-(2-Furanyl)-2-propenal; (2E)-3-(2-Furyl)acrolein; (2E)-3-(2-Furyl)prop-2-enal; (E)-3-(2-Furanyl)acrolein; (E)-3-(2-Furyl)-2-propenal; (E)-3-(2-Furyl)acrolein; (E)-3-(Furan-2-yl)-2-propenal; (E)-3-(furan-2-yl)acrylaldehyde; (E)-3-(Furan-2-yl)propenal; 2-FURYL ACROLEIN; 2-Propenal, 3-(2-furanyl)-, (2E)-; 2-Propenal, 3-(2-furanyl)-, (E)-; 3-(2-FUROYL)ACROLEIN; 3-(2-FURYL)PROPENAL; AKOS BBS-00003241; B-(2-FURFURYLIDENE)ACETALDEHYDE; B-(2-FURYL)ACROLEIN; trans-3-(2-Furanyl)-2-propenal; trans-3-(2-Furanyl)propenal; trans-3-(2-Furyl)-2-propenal; trans-3-(2-Furyl)acrolein; trans-β-2-Furylacrolein;
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1.3 CAS No.
39511-08-5
1.4 CID
1549521
1.5 EINECS
210-785-3
1.6 Molecular Formula
C7H6O2
1.7 Inchi
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+
1.8 InChkey
VZIRCHXYMBFNFD-HNQUOIGGSA-N
1.9 Canonical Smiles
C1=COC(=C1)C=CC=O
1.10 Isomers Smiles
C1=COC(=C1)/C=C/C=O
2. Properties
2.1 Appearance
Not Available
2.2 Physical
PHYSICAL DESCRIPTION: Light brown powder. Cinnamon odor. (NTP, 1992)
2.3 Water Solubility
insoluble in water
2.4 Stability
Stable under normal temperatures and pressures.
2.5 StorageTemp
Refrigerator (approx 4 C).
3. Use and Manufacturing
3.1 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 23 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
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4. Safety and Handling
4.1 Report

Reported in EPA TSCA Inventory.

4.2 Safety

Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
Safety Information of 2-Furanacrolein (CAS NO.623-30-3):
Hazard Codes: CorrosiveC
Risk Statements: 34 
R34:Causes burns.
Safety Statements: 26-27-28-36/37/39-45-24/25 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S27:Take off immediately all contaminated clothing. 
S28:After contact with skin, wash immediately with plenty of soap-suds. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S24/25:Avoid contact with skin and eyes. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 1759 8/PG 2
WGK Germany: 3
RTECS: LT8528500
HazardClass: 8
PackingGroup: III 

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4.3 Sensitive
Air Sensitive
4.4 Specification

 2-Furanacrolein (CAS NO.623-30-3), its Synonyms are 2-Propenal, 3-(2-furanyl)- ; 3-(2-Furanyl)-2-propenal ; 3-(2-Furyl)-2-propen-1-al ; 3-(2-Furyl)acrolein ; 3-(alpha-Furyl)propenal ; beta-2-Furylacrolein ; Furyl acrolein .

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 860mg/kg (860mg/kg)   Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 97, 1990.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum
13C NMR : Predict  
1H NMR : Predict  
Predict 1H proton NMR  
7. Synthesis Route
39511-08-5Total: 1 Synthesis Route
 
98-01-1
98-01-1 175 Suppliers
 
98-00-0
98-00-0 306 Suppliers
 
39511-08-5
39511-08-5 14 Suppliers
8. Precursor and Product
precursor:
98-01-1
98-01-1
product:
272-62-8
272-62-8
4428-38-0
4428-38-0
4543-51-5
4543-51-5
539-47-9
539-47-9
767-08-8
767-08-8
142-82-5
142-82-5
112043-57-9
112043-57-9
6125-63-9
6125-63-9
26908-23-6
26908-23-6
2207-63-8
2207-63-8
9. Computed Properties
  • Molecular Weight：122.12g/mol
  • Molecular Formula：C7H6O2
  • Compound Is Canonicalized：True
  • XLogP3-AA：122.036779430
  • Monoisotopic Mass：122.036779430
  • Complexity：118
  • Rotatable Bond Count：2
  • Hydrogen Bond Donor Count：0
  • Hydrogen Bond Acceptor Count：2
  • Topological Polar Surface Area：30.2
  • Heavy Atom Count：：9
  • Defined Atom Stereocenter Count：0
  • Undefined Atom Stereocenter Count：0
  • Defined Bond Stereocenter Count：1
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：1
  • CACTVS Substructure Key Fingerprint：AAADcYBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAACASgkAIwBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10. Toltal 12 Suppliers View more
trans-3-(2-Furyl)acrolein
Dayang Chem (Hangzhou) Co., Ltd.
 1YR   China
Tel: Update Time:2024/06/17
inquire
3-(2-Furyl)acrylaldehyde
Shanghai FWD Chemicals ltd
  China
Tel: Update Time:2019/10/26
inquire
2-Propenal,3-(2-furanyl)-, (2E)-
Antimex Chemical Limied
China
Tel: Update Time:2019/02/24
inquire
3-(2-FURYL)ACROLEIN
Hawks Chemicals Company
United Kingdom
Tel: Update Time:2019/11/25
inquire
3-(2-FURYL)ACROLEIN
Nantong Chem-Tech.(Group) Co., Ltd
Europe
Tel: Update Time:2019/11/25
inquire
11. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Use and Manufacturing
4. Safety and Handling
5. Msds
6. NMR Spectrum
7. Synthesis Route
8. Precursor and Product
9. Computational chemical data
10. Toltal 12 Suppliers
11. Realated Product Infomation
 
 
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