formic acid; pyridine

• ChemBase ID: 158399
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1ccncc1.C(=O)O
• Canonical SMILES: c1cccnc1.OC=O
• InChI: InChI=1S/C5H5N.CH2O2/c1-2-4-6-5-3-1;2-1-3/h1-5H;1H,(H,2,3)
• InChIKey: FDTUVFSBEYKVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: formic acid; pyridine
• IUPAC Traditional name: formic acid; pyridine
• Synonyms: Pyridinium formate solution; Pyridinium formate buffer; 吡啶甲酸盐 溶液; 吡啶甲酸盐缓冲液

Database IDs

• CAS Number: 15066-28-1
• MDL Number: MFCD00214385
• Beilstein Number: 5452778
• PubChem SID: 24850792; 162252535
• PubChem CID: 13326228

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6230428
• LogD (pH = 7.4): 0.75354445
• Log P: 0.7555734
• Molar Refractivity: 23.9011 cm^3
• Polarizability: 9.4423685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.02 g/mL at 20 °C
• pH: 4.0-4.5 (25 °C)

Product Information

• Concentration: ~1.0 M in H2O
• Grade: for HPLC
• Evaporation Residue: ≤0.05%
• Impurities: insoluble matter, passes filter test
• abs.: absorption/283 nm cut-off
• Empirical Formula (Hill Notation): C5H5N