3-fluoropyridin-4-amine

• ChemBase ID: 18442
• Molecular Formular: C5H5FN2
• Molecular Mass: 112.1050032
• Monoisotopic Mass: 112.04367639
• SMILES: c1cncc(c1N)F
• Canonical SMILES: Nc1ccncc1F
• InChI: InChI=1S/C5H5FN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
• InChIKey: UFIKBUVVVGSMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridin-4-amine
• IUPAC Traditional name: 3-fluoropyridin-4-amine
• Synonyms: 4-Amino-3-fluoropyridine; 4-Amino-3-fluoropyridine; 3-Fluoro-4-pyridinamine; 3-fluoropyridin-4-amine; 3-Fluoropyridin-4-amine; 4-氨基-3-氟吡啶

Database IDs

• CAS Number: 2247-88-3
• MDL Number: MFCD00234072
• PubChem SID: 160981749
• PubChem CID: 817122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69789296
• LogD (pH = 7.4): 0.013770404
• Log P: 0.06934937
• Molar Refractivity: 28.8179 cm^3
• Polarizability: 10.279773 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 79°C; 71-79 °C; 74-77°C; 78-82°C
• Hydrophobicity(logP): 0.504

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: nwg
• Hazard Class: 6.1
• Packing Group: II
• 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 - 704490

Packaging
1 g in glass bottle