1-(bromomethyl)-2-iodobenzene

• ChemBase ID: 76454
• Molecular Formular: C7H6BrI
• Molecular Mass: 296.93101
• Monoisotopic Mass: 295.86976019
• SMILES: BrCc1ccccc1I
• Canonical SMILES: BrCc1ccccc1I
• InChI: InChI=1S/C7H6BrI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
• InChIKey: GQFITODJWOIYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-iodobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-iodobenzene
• Synonyms: alpha-Bromo-2-iodotoluene; 2-Iodobenzyl bromide; 2-Iodobenzyl bromide; 2-碘苯甲基溴; 2-碘溴苄

Database IDs

• CAS Number: 40400-13-3
• MDL Number: MFCD00236046
• Beilstein Number: 2079736
• PubChem SID: 162041358; 24882635
• PubChem CID: 11426472

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6749277
• LogD (pH = 7.4): 3.6749277
• Log P: 3.6749277
• Molar Refractivity: 52.2709 cm^3
• Polarizability: 20.246853 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58°C; 54-60 °C(lit.); 56-57°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34-43-51/53; 34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H334; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 96%; 97%
• Linear Formula: IC6H4CH2Br

DETAILS

Sigma Aldrich - 634603

Packaging
1, 5 g in glass bottle