2,3,5-trichloropyridin-4-amine

• ChemBase ID: 84975
• Molecular Formular: C5H3Cl3N2
• Molecular Mass: 197.44972
• Monoisotopic Mass: 195.93618115
• SMILES: n1c(c(c(c(c1)Cl)N)Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1N)Cl)Cl
• InChI: InChI=1S/C5H3Cl3N2/c6-2-1-10-5(8)3(7)4(2)9/h1H,(H2,9,10)
• InChIKey: YYJDUYUWQJWYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloropyridin-4-amine
• IUPAC Traditional name: 2,3,5-trichloropyridin-4-amine
• Synonyms: 2,3,5-trichloropyridin-4-amine; 4-Amino-2,3,5-trichloropyridine; 4-氨基-2,3,5-三氯吡啶

Database IDs

• CAS Number: 28443-69-8
• MDL Number: MFCD00153908
• PubChem SID: 162072091
• PubChem CID: 728676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9588772
• LogD (pH = 7.4): 1.9589577
• Log P: 1.9589586
• Molar Refractivity: 44.0772 cm^3
• Polarizability: 16.485723 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H3Cl3N2