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

• ChemBase ID: 140845
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: c1ccc2c(c1)CC(N2)CC(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)CC1Cc2c(N1)cccc2
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)9(11(17)18)6-8-5-7-3-1-2-4-10(7)16-8/h1-4,8-9,16H,5-6H2,(H,17,18)
• InChIKey: REOULSYTKDTIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-2-ylmethyl)-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1H-indol-2-ylmethyl)-3,3,3-trifluoropropanoic acid
• Synonyms: 2,3-Dihydro-α-(trifluoromethyl)-1H-indole-2-propanoic acid; 3-(2-Indolinyl)-2-(trifluoromethyl)propionic acid; 2,3-二氢-α-(三氟甲基)-1H-吲哚-2-丙酸; 3-(2-吲哚啉基)-2-(三氟甲基)丙酸

Database IDs

• CAS Number: 690632-19-0
• MDL Number: MFCD09265117
• PubChem SID: 162235083; 24885418
• PubChem CID: 16218332

CALCULATED PROPERTIES

• Acid pKa: 3.954184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2201861
• LogD (pH = 7.4): -0.49477577
• Log P: 1.8287859
• Molar Refractivity: 60.2776 cm^3
• Polarizability: 21.647642 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-66 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 85%
• Empirical Formula (Hill Notation): C12H12F3NO2

DETAILS

Sigma Aldrich - 678171

Packaging
500 mg in glass bottle