3-bromo-4-chloropyridine hydrochloride

• ChemBase ID: 61671
• Molecular Formular: C5H4BrCl2N
• Molecular Mass: 228.90196
• Monoisotopic Mass: 226.89041649
• SMILES: c1c(c(ccn1)Cl)Br.Cl
• Canonical SMILES: Clc1ccncc1Br.Cl
• InChI: InChI=1S/C5H3BrClN.ClH/c6-4-3-8-2-1-5(4)7;/h1-3H;1H
• InChIKey: ZDKWUBNGKYIHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 181256-18-8
• MDL Number: MFCD08448229
• PubChem SID: 162027412
• PubChem CID: 46941422

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%