1-bromo-4-iodo-2-methylbenzene

• ChemBase ID: 6942
• Molecular Formular: C7H6BrI
• Molecular Mass: 296.93101
• Monoisotopic Mass: 295.86976019
• SMILES: c1(ccc(c(c1)C)Br)I
• Canonical SMILES: Ic1ccc(c(c1)C)Br
• InChI: InChI=1S/C7H6BrI/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
• InChIKey: QSQOGKONVJDRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-iodo-2-methylbenzene
• IUPAC Traditional name: 1-bromo-4-iodo-2-methylbenzene
• Synonyms: 2-Bromo-5-iodotoluene; 1-Bromo-4-iodo-2-methylbenzene; 2-Bromo-5-iodotoluene; 2-溴-5-碘甲苯

Database IDs

• CAS Number: 202865-85-8
• EC Number: 000-000-0
• MDL Number: MFCD00070749
• Beilstein Number: 8760525
• PubChem SID: 160970249
• PubChem CID: 2735574

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1843643
• LogD (pH = 7.4): 4.1843643
• Log P: 4.1843643
• Molar Refractivity: 52.0845 cm^3
• Polarizability: 20.267303 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148°C/20mm
• Density: 2.07
• Refractive Index: 1.6500

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; 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: 97%; 98%; 98+%