3-(furan-2-yl)propanoic acid

• ChemBase ID: 14151
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(CCC(=O)O)ccco1
• Canonical SMILES: OC(=O)CCc1ccco1
• InChI: InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
• InChIKey: XLTJXJJMUFDQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 3-furan-2-yl-propionic acid
• Synonyms: 3-(furan-2-yl)propanoic acid; 3-Furan-2-yl-propionic acid; 2-(2-Carboxyethyl)furan; Furfurylacetic acid; 3-(Fur-2-yl)propanoic acid; 2-Furanpropanoic acid; 2-Furanpropionic acid; 3-(2-Furyl)propionic acid; 3-(2-furyl)propanoic acid; 2-呋喃丙酸; 3-(2-呋喃)丙酸

Database IDs

• CAS Number: 935-13-7
• EC Number: 213-298-4
• MDL Number: MFCD00005346
• PubChem SID: 24884939; 160977458
• PubChem CID: 70286

CALCULATED PROPERTIES

• Acid pKa: 4.11345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44101125
• LogD (pH = 7.4): -2.1305342
• Log P: 0.9599019
• Molar Refractivity: 34.5115 cm^3
• Polarizability: 13.292394 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C; 56-60 °C; 56-60°C; 56-60°C
• Boiling Point: 229°C
• Hydrophobicity(logP): 1.079

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 667730

Packaging
5 g in glass bottle