1-(bromomethyl)-3-iodobenzene

• ChemBase ID: 52130
• Molecular Formular: C7H6BrI
• Molecular Mass: 296.93101
• Monoisotopic Mass: 295.86976019
• SMILES: C(c1cc(ccc1)I)Br
• Canonical SMILES: BrCc1cccc(c1)I
• InChI: InChI=1S/C7H6BrI/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: BACZSVQZBSCWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-iodobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-iodobenzene
• Synonyms: 3-Iodobenzyl bromide; 3-Iodobenzyl bromide; 1-(Bromomethyl)-3-iodobenzene; alpha-Bromo-3-iodotoluene; 3-Iodobenzyl bromide 99%; 3-碘溴苄; 3-碘苯甲溴

Database IDs

• CAS Number: 49617-83-6
• MDL Number: MFCD00019016
• Beilstein Number: 742268
• PubChem SID: 24866775; 162056893
• PubChem CID: 2759361

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: 20.245739 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50°C; 46-51 °C(lit.); 48-51°C; 49-50°C
• Boiling Point: 106°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold; IRRITANT; Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: 95%; 96%; 98%
• Linear Formula: IC6H4CH2Br

DETAILS

Sigma Aldrich - 427691

Packaging
5, 25 g in glass bottle