2-(2,3-dihydro-1H-indol-2-ylmethyl)-3,3-difluoroprop-2-enoic acid

• ChemBase ID: 135798
• Molecular Formular: C12H11F2NO2
• Molecular Mass: 239.2180464
• Monoisotopic Mass: 239.07578504
• SMILES: c1ccc2c(c1)CC(N2)CC(=C(F)F)C(=O)O
• Canonical SMILES: FC(=C(C(=O)O)CC1Cc2c(N1)cccc2)F
• InChI: InChI=1S/C12H11F2NO2/c13-11(14)9(12(16)17)6-8-5-7-3-1-2-4-10(7)15-8/h1-4,8,15H,5-6H2,(H,16,17)
• InChIKey: RLGAUROSRVOKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-2-ylmethyl)-3,3-difluoroprop-2-enoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1H-indol-2-ylmethyl)-3,3-difluoroprop-2-enoic acid
• Synonyms: 3,3-Difluoro-2-(2-indolinylmethyl)acrylic acid; 3,3-二氟-2-(2-二氢吲哚基甲基)丙烯酸

Database IDs

• CAS Number: 870703-88-1
• MDL Number: MFCD06411294
• PubChem SID: 24882300; 162230070
• PubChem CID: 16217642

CALCULATED PROPERTIES

• Acid pKa: 4.539096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8883176
• LogD (pH = 7.4): -0.81768787
• Log P: 1.5867127
• Molar Refractivity: 70.2781 cm^3
• Polarizability: 21.538055 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C12H11F2NO2