4-bromo-2-ethyl-1-iodobenzene

• ChemBase ID: 75099
• Molecular Formular: C8H8BrI
• Molecular Mass: 310.95759
• Monoisotopic Mass: 309.88541026
• SMILES: Brc1cc(c(cc1)I)CC
• Canonical SMILES: CCc1cc(Br)ccc1I
• InChI: InChI=1S/C8H8BrI/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2H2,1H3
• InChIKey: JWKQXPHYKRQLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethyl-1-iodobenzene
• IUPAC Traditional name: 4-bromo-2-ethyl-1-iodobenzene
• Synonyms: 4-Bromo-2-ethyl-1-iodobenzene; 4-Bromo-2-ethyl-1-iodobenzene; 4-溴-2-乙基碘苯

Database IDs

• CAS Number: 175278-30-5
• MDL Number: MFCD00221458
• PubChem SID: 162040017
• PubChem CID: 2761396

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.628933
• LogD (pH = 7.4): 4.628933
• Log P: 4.628933
• Molar Refractivity: 56.6855 cm^3
• Polarizability: 22.046558 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/0.4mm; 84-86°C/0.4mm

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%, stab. with copper