2-Furancarboxylic acid, 5-methyl-
Basic information
- CAS
1917-15-3- Standard SMILES
Cc1ccc(C(=O)O)o1- InChIKey
OVOCLWJUABOAPL-UHFFFAOYSA-N- Molecular formula
- C6H6O3
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.03169405
Overview
5-methylfuran-2-carboxylic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a methyl group. It has a role as a human urinary metabolite and a rat metabolite.
Names & identifiers
- Preferred name
- 2-Furancarboxylic acid, 5-methyl-
- IUPAC
- 5-methylfuran-2-carboxylic acid
- English name
- 5-Methyl-2-furoic acid
- Molecular formula
- C6H6O3
- Molecular weight
- 126.11
Names & synonyms
5-methylfuran-2-carboxylic acid1917-15-32-Furancarboxylic acid, 5-methyl-5-Methyl-furan-2-carboxylic acid5-Methyl-2-furancarboxylic acidDTXSID5021627DTXCID701627CHEBI:899183J3M51P3V4NSC-35552NSC 35552RefChem:472760
Show more names
AKOS B000090ASISCHEM D13359TIMTEC-BB SBB005609RARECHEM AL BO 1465ASINEX-REAG BAS 027885575-Methyl-2-furoic acid 97%5-Methylfuran-2-Carboxyic acid
673-176-55-methyl-2-furoic acidMFCD000923595-Methylpyromucic acid5-Methylfuran-2-carboxylicacidSCHEMBL143244Tox21_202200CS-W002363
Database identifiers
- CAS
1917-15-3- PubChem CID
- 74710
- DTXSID
DTXSID5021627- ChEMBL
CHEMBL3183624- ChEBI
CHEBI:89918
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- 110 °C · 110 °C
- Boiling point
- 194.21 °C · 194.21°C (rough estimate)
- Density
- 1.2653 · 1.2653 (rough estimate)
- refractive index
- 1.4676 · 1.4676 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- solid
- pka
- 3.41 · 3.41±0.10(Predicted)
- color
- Brown
- InChI
- 1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
- InChIKey
- OVOCLWJUABOAPL-UHFFFAOYSA-N
- SMILES
- Cc1ccc(o1)C(O)=O
- LogP
- 1.588 · 1.588 (est)
- CAS DataBase Reference
- 1917 · 1917-15-3(CAS DataBase Reference)
- FDA UNII
- 3 J3M51P3V4 · 3J3M51P3V4
- Comptox DTXSID
- 5021627 · DTXSID5021627
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2A (100%)
Safety data
- wgk
- 1
- hs_code
- 2932190090
- risk_code
- 36/37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: 5-methylfuran-2-carboxylic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a methyl group. It has a role as a human urinary metabolite and a rat metabolite.
Related reactions
41 records
Compound notes
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