2-methylfuran-3-carboxylic acid

• ChemBase ID: 100983
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: c1(C(=O)O)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)O
• InChI: InChI=1S/C6H6O3/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
• InChIKey: CFGQZVOVFIZRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 2-methylfuran-3-carboxylic acid
• Synonyms: 2-Methylfuran-3-carboxylic acid; 2-methyl-3-furoic acid; 2-Methylfuran-3-carboxylic acid; 2-Methyl-3-furoic acid; 2-甲基-3-糠酸

Database IDs

• CAS Number: 6947-94-0
• EC Number: 000-000-0
• MDL Number: MFCD00092314
• Beilstein Number: 112229
• PubChem SID: 162086741
• PubChem CID: 244756

CALCULATED PROPERTIES

• Acid pKa: 4.1358585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40893158
• LogD (pH = 7.4): -2.1054208
• Log P: 0.9706356
• Molar Refractivity: 30.9773 cm^3
• Polarizability: 11.386501 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C; 99-103 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6O3

DETAILS

Sigma Aldrich - 715719

Packaging
5, 25 g in glass bottle