(2E)-3-(furan-3-yl)prop-2-enoic acid

• ChemBase ID: 150459
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: c1cocc1/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cocc1
• InChI: InChI=1S/C7H6O3/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)/b2-1+
• InChIKey: JHAPZUDWRRBZHZ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(furan-3-yl)prop-2-enoic acid
• Synonyms: trans-3-Furanacrylic acid; Furan-3-acrylic acid; 3-(3-Furyl)acrylic acid; 反-3-呋喃丙烯酸; 3-(3-呋喃基)丙烯酸

Database IDs

• CAS Number: 81311-95-7; 39244-10-5
• MDL Number: MFCD00075074
• Beilstein Number: 1306450
• PubChem SID: 162244620; 24860379
• PubChem CID: 643403

CALCULATED PROPERTIES

• Acid pKa: 3.2530909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9509431
• LogD (pH = 7.4): -2.1592898
• Log P: 1.2763318
• Molar Refractivity: 35.5733 cm^3
• Polarizability: 13.11055 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C; 155-158 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: 97%; 98%
• Empirical Formula (Hill Notation): C7H6O3

DETAILS

Sigma Aldrich - 336386

Packaging
1, 5 g in glass bottle