(2E)-3-(furan-3-yl)prop-2-enoic acid
Basic information
- CAS
39244-10-5- Standard SMILES
O=C(O)/C=C/c1ccoc1- InChIKey
JHAPZUDWRRBZHZ-OWOJBTEDSA-N- Molecular formula
- C7H6O3
- Average molar mass
- 138.12 g/mol
- Monoisotopic mass
- 138.03169405
Names & identifiers
- Preferred name
- (2E)-3-(furan-3-yl)prop-2-enoic acid
- IUPAC
- (E)-3-(furan-3-yl)prop-2-enoic acid
- English name
- 3-(3-Furyl)acrylic acid
- Molecular formula
- C7H6O3
- Molecular weight
- 138.12
Names & synonyms
(2E)-3-(FURAN-3-YL)PROP-2-ENOIC ACIDRefChem:396554621-356-939244-10-53-(3-Furyl)acrylic acid3-(Furan-3-yl)acrylic acid81311-95-7trans-3-Furanacrylic acid(e)-3-(furan-3-yl)acrylic acidMFCD00075074(E)-Furan-3-acrylic Acid2-propenoic acid, 3-(3-furanyl)-, (2E)-
Show more names
3-Furylacrylic acidRARECHEM BK HC S197TIMTEC-BB SBB0041913-Furanacrylic acidFurane-3-acrylicacidFuran-3-acrylic acidFurylacrylic Impurity 2Nalfurafine Impurity 37
(2E)-3-(3-furyl)prop-2-enoic acidE-3-(3-furyl)propenoicacidCHEMBL298683(E)-3-Furan-3-yl-acrylic acid(E)-3-(furan-3-yl)prop-2-enoic acidAKOS000476896(2E)-3-(3-furanyl)-2-propenoic acid(E)-3-(3-Furyl)prop-2-enoic acid
Database identifiers
- CAS
39244-10-5、81311-95-7- PubChem CID
- 643403
- DTXSID
DTXSID80901228- ChEMBL
CHEMBL298683- EC Number
- 621-356-9、670-385-3
- Nikkaji
- J2.952.154I、J847.859G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 155 · 155-158 °C(lit.)
- Boiling point
- 261.4 · 261.4±15.0 °C(Predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Methanol
- form
- Solid
- pka
- 4.2 · 4.20±0.10(Predicted)
- color
- Pale Yellow
- Water Solubility
- Sparingly soluble in water (0.56 g/L at 25°C).
- BRN
- 1306450 · 1306450
- InChI
- InChI=1S/C7H6O3/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)
- InChIKey
- JHAPZUDWRRBZHZ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C=CC1C=COC=1
- CAS DataBase Reference
- 39244 · 39244-10-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2932990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-(3-Furyl)acrylic acid is used as an intermediate in chemical research and pharmaceuticals.
Upstream & downstream products
Upstream raw materials
Related reactions
3 records
Compound notes
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