1-bromo-4-iodobenzene

• ChemBase ID: 6934
• Molecular Formular: C6H4BrI
• Molecular Mass: 282.90443
• Monoisotopic Mass: 281.85411013
• SMILES: c1(Br)ccc(cc1)I
• Canonical SMILES: Brc1ccc(cc1)I
• InChI: InChI=1S/C6H4BrI/c7-5-1-3-6(8)4-2-5/h1-4H
• InChIKey: UCCUXODGPMAHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-iodobenzene
• IUPAC Traditional name: 4-bromoiodobenzene
• Synonyms: 4-Bromoiodobenzene; 1-Bromo-4-iodobenzene; 1-Bromo-4-iodobenzene; 1-Bromo-4-iodobenzene; 4-Bromoiodobenzene 99+%; 4-Bromoiodobenzene; 1-溴-4-碘苯

Database IDs

• CAS Number: 589-87-7
• EC Number: 209-662-7
• MDL Number: MFCD00001051
• Beilstein Number: 1904545
• PubChem SID: 160970241; 24850478; 24854290
• PubChem CID: 11522

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.670943
• LogD (pH = 7.4): 3.670943
• Log P: 3.670943
• Molar Refractivity: 47.0433 cm^3
• Polarizability: 18.559494 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 89-91 °C; 89-91 °C(lit.); 89-93°C; 90-92°C
• Boiling Point: 120-122 °C/14 mmHg(lit.); 120-122°C/14mm; 252°C
• Hydrophobicity(logP): 4.128

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE, IRRITANT-HARMFUL; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: BrC6H4I

DETAILS

Sigma Aldrich - 238090

Application
Substrate in a copper-free Sonogashira coupling in aqueous acetone.1 Also used in a synthesis of β,β-dibromostyrenes.2
Packaging
5, 25 g in glass bottle