5-Ethylfuran-2-carboxylic acid

HCID 247392

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Basic information

CAS: 56311-37-6
Standard SMILES: CCc1ccc(C(=O)O)o1
InChIKey: YIFZPUOIORLHGC-UHFFFAOYSA-N
Molecular formula: C7H8O3
Average molar mass: 140.14 g/mol
Monoisotopic mass: 140.04734412

Names & identifiers

Preferred name: 5-Ethylfuran-2-carboxylic acid
IUPAC: 5-ethylfuran-2-carboxylic acid
English name: 5-Ethyl-furan-2-carboxylic acid
Molecular formula: C7H8O3
Molecular weight: 140.14

Names & synonyms

5-ethylfuran-2-carboxylic acidRefChem:535564835-116-856311-37-65-Ethyl-furan-2-carboxylic acid5-ethyl-2-furoic acidMFCD043788185-ethyl-2-Furancarboxylic acidNSC61871SCHEMBL2661725-Et-furan-2-carboxylic acidCHEMBL5307649

Show more names

5-ETHYL FURAN-2-CARBOXYLOIC ACID2-Furancarboxylic acid, 5-ethyl-

SCHEMBL18546929SCHEMBL18554594DTXSID30289543GCA31137Furan-2-carboxylic acid, 5-ethyl-NSC-61871SBB085435STK280686

Database identifiers

CAS: 56311-37-6
PubChem CID: 247392
DTXSID: DTXSID30289543
ChEMBL: CHEMBL5307649
EC Number: 835-116-8
Nikkaji: J1.359.683B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 92 · 92-93℃
Boiling point: 254 ℃ · 254℃
Density: 1.191 · 1.191
Flash point: 108 ℃ · 108℃
storage temp.: 2 · 2-8°C
form: solid
pka: 3.38 · 3.38±0.10(Predicted)
InChI: 1S/C7H8O3/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey: YIFZPUOIORLHGC-UHFFFAOYSA-N
SMILES: CCc1ccc(o1)C(O)=O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313