pyridine; trifluoroacetic acid

• ChemBase ID: 104570
• Molecular Formular: C7H6F3NO2
• Molecular Mass: 193.1232496
• Monoisotopic Mass: 193.0350631
• SMILES: OC(=O)C(F)(F)F.c1ccncc1
• Canonical SMILES: c1cccnc1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C5H5N.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
• InChIKey: NRTYMEPCRDJMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine; trifluoroacetic acid
• IUPAC Traditional name: pyridine; trifluoroacetic acid
• Synonyms: Trifluoroacetic acid pyridine salt; Pyridine trifluoroacetate; Pyridinium trifluoroacetate; Pyridine trifluoroacetate salt; PYRIDINIUM TRIFLUOROACETATE; 三氟乙酸 吡啶盐; 三氟乙酸吡啶; 三氟乙酸吡啶鎓

Database IDs

• CAS Number: 464-05-1
• EC Number: 207-345-8
• MDL Number: MFCD00013072
• Beilstein Number: 3735993
• PubChem SID: 24852871; 24888054; 162092783
• PubChem CID: 309472

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 13.6539 cm^3
• Polarizability: 5.227252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85 °C; 83-86 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H6F3NO2

DETAILS

MP Biomedicals - 02156446

Crystalline

Sigma Aldrich - 215139

Packaging
100 g in poly bottle