5-methylfuran-3-carboxylic acid - CAS 21984-93-0
Catalog: |
BB017242 |
Product Name: |
5-methylfuran-3-carboxylic acid |
CAS: |
21984-93-0 |
Synonyms: |
5-methyl-3-furancarboxylic acid; 5-methylfuran-3-carboxylic acid |
IUPAC Name: | 5-methylfuran-3-carboxylic acid |
Description: | 5-methylfuran-3-carboxylic acid (CAS# 21984-93-0) is a useful research chemical. |
Molecular Weight: | 126.11 |
Molecular Formula: | C6H6O3 |
Canonical SMILES: | CC1=CC(=CO1)C(=O)O |
InChI: | InChI=1S/C6H6O3/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8) |
InChI Key: | MDVRXWAAVDTLFJ-UHFFFAOYSA-N |
Boiling Point: | 234.8 °C at 760 mmHg |
Density: | 1.248 g/cm3 |
LogP: | 1.28620 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22676798 | 20120725 | Classification and characterization of manuka honeys based on phenolic compounds and methylglyoxal | Journal of agricultural and food chemistry |
Complexity: | 122 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 126.031694049 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 126.031694049 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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