1-bromo-3-chloro-5-iodobenzene

• ChemBase ID: 69199
• Molecular Formular: C6H3BrClI
• Molecular Mass: 317.34949
• Monoisotopic Mass: 315.81513778
• SMILES: c1(cc(cc(c1)I)Cl)Br
• Canonical SMILES: Clc1cc(Br)cc(c1)I
• InChI: InChI=1S/C6H3BrClI/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: RSGRRCWDCXLEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-5-iodobenzene
• IUPAC Traditional name: 1-bromo-3-chloro-5-iodobenzene
• Synonyms: 1-Bromo-3-chloro-5-iodobenzene

Database IDs

• CAS Number: 13101-40-1
• MDL Number: MFCD07778998
• PubChem SID: 162034928
• PubChem CID: 554123

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2749877
• LogD (pH = 7.4): 4.2749877
• Log P: 4.2749877
• Molar Refractivity: 51.8481 cm^3
• Polarizability: 20.573013 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%