3,3-difluoro-2-(pyrrolidin-2-ylmethyl)prop-2-enoic acid

• ChemBase ID: 139575
• Molecular Formular: C8H11F2NO2
• Molecular Mass: 191.1752464
• Monoisotopic Mass: 191.07578504
• SMILES: C1CC(NC1)CC(=C(F)F)C(=O)O
• Canonical SMILES: FC(=C(C(=O)O)CC1CCCN1)F
• InChI: InChI=1S/C8H11F2NO2/c9-7(10)6(8(12)13)4-5-2-1-3-11-5/h5,11H,1-4H2,(H,12,13)
• InChIKey: AADSEYMFBPZLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-2-(pyrrolidin-2-ylmethyl)prop-2-enoic acid
• IUPAC Traditional name: 3,3-difluoro-2-(pyrrolidin-2-ylmethyl)prop-2-enoic acid
• Synonyms: 3,3-Difluoro-2-(2-pyrrolidinylmethyl)acrylic acid; 3,3-二氟-2-(2-吡咯烷基甲基)丙烯酸

Database IDs

• CAS Number: 870703-86-9
• MDL Number: MFCD07369715
• PubChem SID: 162233823; 24882299
• PubChem CID: 16217641

CALCULATED PROPERTIES

• Acid pKa: 3.6697867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5699724
• LogD (pH = 7.4): -1.5647857
• Log P: -1.5648322
• Molar Refractivity: 52.9511 cm^3
• Polarizability: 16.1866 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.4916(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C8H11F2NO2

DETAILS

Sigma Aldrich - 630462

Packaging
250 mg in glass bottle