5-chloro-3-fluoropyridin-2-amine

• ChemBase ID: 24234
• Molecular Formular: C5H4ClFN2
• Molecular Mass: 146.5500632
• Monoisotopic Mass: 146.00470404
• SMILES: c1(c(cc(cn1)Cl)F)N
• Canonical SMILES: Clc1cnc(c(c1)F)N
• InChI: InChI=1S/C5H4ClFN2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)
• InChIKey: FPUPPVDVOFJSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-fluoropyridin-2-amine
• IUPAC Traditional name: 5-chloro-3-fluoropyridin-2-amine
• Synonyms: 2-Amino-5-chloro-3-fluoropyridine; 5-Chloro-3-fluoropyridin-2-amine; 2-Amino-5-chloro-3-fluoropyridine; 5-Chloro-3-fluoro-2-pyridinamine; 2-氨基-3-氟-5-氯吡啶

Database IDs

• CAS Number: 246847-98-3
• MDL Number: MFCD09878434
• PubChem SID: 160987541
• PubChem CID: 11665433

CALCULATED PROPERTIES

• Log P: 1.2678516
• Molar Refractivity: 33.9362 cm^3
• Polarizability: 12.258346 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.491508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2674786
• LogD (pH = 7.4): 1.2678468

PROPERTIES

Physical Property

• Melting Point: 91-95 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38; 23/24/25-50
• Safety Statements: 26-36/37; 36/37-38-45-61-63
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H319-H331-H400; H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311; P280H-P305+P351+P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H4ClFN2

DETAILS

Sigma Aldrich - 714631

Packaging
1 g in glass bottle