3-fluoropyridin-2-amine

• ChemBase ID: 24251
• Molecular Formular: C5H5FN2
• Molecular Mass: 112.1050032
• Monoisotopic Mass: 112.04367639
• SMILES: c1cnc(c(c1)F)N
• Canonical SMILES: Fc1cccnc1N
• InChI: InChI=1S/C5H5FN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)
• InChIKey: WWEINXQNCAWBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridin-2-amine
• IUPAC Traditional name: 3-fluoropyridin-2-amine
• Synonyms: 3-fluoropyridin-2-amine; 2-Amino-3-fluoropyridine; 3-Fluoropyridin-2-amine; 2-Amino-3-fluoropyridine; 3-Fluoro-2-pyridinamine; 2-氨基-3-氟吡啶

Database IDs

• CAS Number: 21717-95-3
• MDL Number: MFCD04114135
• PubChem SID: 160987558
• PubChem CID: 2762809

CALCULATED PROPERTIES

• Acid pKa: 18.683918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6247225
• LogD (pH = 7.4): 0.66329074
• Log P: 0.6638069
• Molar Refractivity: 29.1314 cm^3
• Polarizability: 10.283757 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43°C; 39-45°C; 41 - 45°C; 41-45 °C
• Flash Point: 194 °F; 90 °C; 91°C
• Hydrophobicity(logP): 0.504

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21-25-36/37/38; 22-36
• Safety Statements: 26; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H315-H319-H335; H302-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5FN2

DETAILS

Sigma Aldrich - 707341

Packaging
1 g in glass bottle