2-(furan-2-yl)acetic acid

• ChemBase ID: 143424
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: c1cc(oc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccco1
• InChI: InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
• InChIKey: VYSRZETUSAOIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)acetic acid
• IUPAC Traditional name: furan-2-yl-acetic acid
• Synonyms: 2-(furan-2-yl)acetic acid; 2-(Furan-2-yl)acetic acid; 2-Furanacetic acid; 2-(呋喃-2-基)乙酸; 2-呋喃乙酸

Database IDs

• CAS Number: 2745-26-8
• EC Number: 220-380-3
• MDL Number: MFCD00798036
• PubChem SID: 162237644
• PubChem CID: 75974

CALCULATED PROPERTIES

• Acid pKa: 3.7653933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0643854
• LogD (pH = 7.4): -2.6066933
• Log P: 0.67124075
• Molar Refractivity: 29.7565 cm^3
• Polarizability: 11.473216 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 69°C; 64-69 °C
• Hydrophobicity(logP): 0.59

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 722316

Packaging
1 g in glass bottle