4-bromo-2-chloro-1-iodobenzene

• ChemBase ID: 6830
• Molecular Formular: C6H3BrClI
• Molecular Mass: 317.34949
• Monoisotopic Mass: 315.81513778
• SMILES: c1c(cc(c(c1)I)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)Cl)I
• InChI: InChI=1S/C6H3BrClI/c7-4-1-2-6(9)5(8)3-4/h1-3H
• InChIKey: OHHKQBZOURGNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1-iodobenzene
• IUPAC Traditional name: 4-bromo-2-chloro-1-iodobenzene
• Synonyms: 4-Bromo-2-chloroiodobenzene; 4-Bromo-2-chloro-1-iodobenzene; 4-BroMo-2-chloro-1-iodobenzene; 1-Bromo-3-chloro-4-iodobenzene; 4-溴-2-氯-1-碘苯

Database IDs

• CAS Number: 31928-47-9
• EC Number: 000-000-0
• MDL Number: MFCD00079709
• Beilstein Number: 2435075
• PubChem SID: 160970137
• PubChem CID: 2735547

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: 20.587255 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C; 33-35°C
• Boiling Point: 103-105°C/1mm; 160-162°C/15mm
• Refractive Index: 1.6722

Safety Information

• Storage Warning: 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: 97%; 99%