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

• ChemBase ID: 21476
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: c1(/C=C/C(=O)O)occc1
• Canonical SMILES: OC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+
• InChIKey: ZCJLOOJRNPHKAV-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)prop-2-enoic acid; (2E)-3-(furan-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(furan-2-yl)prop-2-enoic acid; (2E)-3-(furan-2-yl)prop-2-enoic acid
• Synonyms: 3-(Fur-2-yl)acrylic acid 98%; 3-(2-Furyl)-acrylic acid; Furan-2-acrylic acid; Furfurylidene acetic acid; 3-(2-Furanyl)-2-propenoic acid; 2-Furanacrylic acid; Furylacrylic acid; β-(2-FURYL)-ACRYLIC ACID; Furfurylideneacetic acid; 3-(2-Furyl)acrylic acid; (E)-3-(furan-2-yl)acrylic acid; (E)-3-(2-Furyl)-2-propenoic acid; 3-(Furan-2-yl)acrylic acid; 2-呋喃亚甲基乙酸; 呋喃-2-丙烯酸; 2-呋喃丙烯酸; 3-(2-呋喃基)丙烯酸

Database IDs

• CAS Number: 539-47-9; 15690-24-1
• EC Number: 208-718-8
• MDL Number: MFCD00003257
• Beilstein Number: 81048; 81046
• Merck Index: 144297
• PubChem SID: 160984783; 24894814
• PubChem CID: 643402

CALCULATED PROPERTIES

• Acid pKa: 3.298745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9877133
• LogD (pH = 7.4): -2.2300334
• Log P: 1.1963329
• Molar Refractivity: 35.4508 cm^3
• Polarizability: 13.113409 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141 °C(lit.); 140-142°C; 140-144°C; 142-144°C
• Boiling Point: 286 °C(lit.); 286°C; 286°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: LT8560000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C7H6O3

DETAILS

MP Biomedicals - 02100945

Used in synthesis of enzyme substrates.

Sigma Aldrich - F20807

Packaging
25 g in poly bottle

REFERENCES

• Wart, H.E. and Steinbrink, D.R., Anal. Biochem. , 113 : 356, (1981).