1-(bromomethyl)-4-iodobenzene

• ChemBase ID: 52131
• Molecular Formular: C7H6BrI
• Molecular Mass: 296.93101
• Monoisotopic Mass: 295.86976019
• SMILES: C(c1ccc(cc1)I)Br
• Canonical SMILES: BrCc1ccc(cc1)I
• InChI: InChI=1S/C7H6BrI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
• InChIKey: BQTRMYJYYNQQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-iodobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-iodobenzene
• Synonyms: 1-(bromomethyl)-4-iodobenzene; 4-Iodobenzyl bromide; 4-Iodobenzyl bromide; 1-(Bromomethyl)-4-iodobenzene; alpha-Bromo-4-iodotoluene; 4-Iodobenzyl bromide 97%; 对碘溴苄; 4-碘溴苄

Database IDs

• CAS Number: 16004-15-2
• MDL Number: MFCD00209656
• Beilstein Number: 2325160
• PubChem SID: 162056894; 24873836
• PubChem CID: 954258

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: 20.245703 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C(lit.); 78-82°C; 78-82°C; 79-81°C; 81 - 82°C
• Boiling Point: 140°C/15mm; 140°C/15mm
• Hydrophobicity(logP): 4.047

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; 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: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: IC6H4CH2Br

DETAILS

Sigma Aldrich - 515604

Packaging
1, 5 g in glass bottle