1-bromo-3-iodobenzene

• ChemBase ID: 6935
• Molecular Formular: C6H4BrI
• Molecular Mass: 282.90443
• Monoisotopic Mass: 281.85411013
• SMILES: c1(cccc(c1)I)Br
• Canonical SMILES: Brc1cccc(c1)I
• InChI: InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: CTPUUDQIXKUAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-iodobenzene
• IUPAC Traditional name: benzene, 1-bromo-3-iodo-
• Synonyms: 1-Bromo-3-iodobenzene; 1-Bromo-3-iodobenzene; 3-Bromoiodobenzene; 3-Bromoiodobenzene; 1-Bromo-3-iodobenzene; 3-Bromoiodobenzene; 1-溴-3-碘苯; 3-溴碘苯

Database IDs

• CAS Number: 591-18-4
• EC Number: 209-703-9
• MDL Number: MFCD00001043
• Beilstein Number: 1854384
• PubChem SID: 160970242; 24856928
• PubChem CID: 11561

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: 18.559706 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10 - -9°C; -10 to -9°C; -9°C; -9.3--9 °C(lit.); -9°C
• Boiling Point: 120 °C/18 mmHg(lit.); 120°C/18mm; 252°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 2.219; 2.219 g/mL at 25 °C(lit.)
• Refractive Index: 1.66; 1.6600; 1.6620; n20/D 1.66(lit.)
• Hydrophobicity(logP): 4.128

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Contains: copper as stabilizer
• Linear Formula: BrC6H4I

DETAILS

Sigma Aldrich - 280097

Packaging
5, 25 g in glass bottle