2-bromo-4-chloro-1-iodobenzene

• ChemBase ID: 69629
• Molecular Formular: C6H3BrClI
• Molecular Mass: 317.34949
• Monoisotopic Mass: 315.81513778
• SMILES: c1(c(cc(cc1)Cl)Br)I
• Canonical SMILES: Clc1ccc(c(c1)Br)I
• InChI: InChI=1S/C6H3BrClI/c7-5-3-4(8)1-2-6(5)9/h1-3H
• InChIKey: CXHXFDQEFKFYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-1-iodobenzene
• IUPAC Traditional name: 2-bromo-4-chloro-1-iodobenzene
• Synonyms: 2-Bromo-4-chloro-1-iodobenzene; 2-Bromo-4-chloroiodobenzene; 2-Bromo-4-chloro-1-iodobenzene; 2-溴-4-氯-1-碘苯

Database IDs

• CAS Number: 31928-44-6
• MDL Number: MFCD00672944
• PubChem SID: 162035355
• PubChem CID: 13741326

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: 20.577639 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%