4,5-Dihydrofuran-3-carboxylic acid
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Basic information
- CAS
98021-62-6- Standard SMILES
O=C(O)C1=COCC1- InChIKey
XKWMSKXDFJSKJO-UHFFFAOYSA-N- Molecular formula
- C5H6O3
- Average molar mass
- 114.1 g/mol
- Monoisotopic mass
- 114.03169405
Names & identifiers
- Preferred name
- 4,5-Dihydrofuran-3-carboxylic acid
- IUPAC
- 2,3-dihydrofuran-4-carboxylic acid
- English name
- 4,5-DIHYDRO-FURAN-3-CARBOXYLIC ACID
- Molecular formula
- C5H6O3
- Molecular weight
- 114.1
Names & synonyms
4,5-dihydrofuran-3-carboxylic acid98021-62-6DTXSID30341711RefChem:507767DTXCID10292792836-935-34,5-Dihydro-furan-3-carboxylic acid2,3-dihydrofuran-4-carboxylic acid3-FURANCARBOXYLIC ACID, 4,5-DIHYDRO-MFCD07369946AKOS006223874AC-31027
Show more names
2,3-Dihydro-4-furoic acid4,5-Dihydrofuran-3-carbox...4,5-Dihydro-3-furancarboxylicacid
CS-0051109CS-00672184,5-Dihydro-3-furoic acid4,5-Dihydro-3-furancarboxylic acid4,5-Dihydro-3-furancarboxylic?acidSCHEMBL2220877XKWMSKXDFJSKJO-UHFFFAOYSA-N4,5-Dihydrofuran-3-carboxylicAcid
Database identifiers
- CAS
98021-62-6- PubChem CID
- 575172
- DTXSID
DTXSID30341711- EC Number
- 836-935-3
- Nikkaji
- J829.455K
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Melting point
- 176.7 °C · 176.7 °C(Solv: benzene (71-43-2))
- Boiling point
- 224.5 · 224.5±39.0 °C(Predicted)
- Density
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 5.04 · 5.04±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C5H6O3/c6-5(7)4-1-2-8-3-4/h3H,1-2H2,(H,6,7)
- InChIKey
- XKWMSKXDFJSKJO-UHFFFAOYSA-N
- SMILES
- O1CCC(C(O)=O)=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H319
- Precautionary statements
- P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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