3-bromo-4-chloropyridine

• ChemBase ID: 22593
• Molecular Formular: C5H3BrClN
• Molecular Mass: 192.44102
• Monoisotopic Mass: 190.91373878
• SMILES: c1cncc(c1Cl)Br
• Canonical SMILES: Clc1ccncc1Br
• InChI: InChI=1S/C5H3BrClN/c6-4-3-8-2-1-5(4)7/h1-3H
• InChIKey: QADXKWUCCGPQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloropyridine
• IUPAC Traditional name: 3-bromo-4-chloropyridine
• Synonyms: 3-Bromo-4-chloropyridine

Database IDs

• CAS Number: 36953-42-1; 181256-18-8
• MDL Number: MFCD00234008
• PubChem SID: 160985900
• PubChem CID: 817696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1279507
• LogD (pH = 7.4): 2.1283655
• Log P: 2.1283708
• Molar Refractivity: 36.3287 cm^3
• Polarizability: 14.296674 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34°C
• Boiling Point: 93-95°C/5mm
• Density: 1.19
• Refractive Index: 1.453

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%