4-bromo-1-(bromomethyl)-2-fluorobenzene

• ChemBase ID: 6881
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: c1cc(cc(c1CBr)F)Br
• Canonical SMILES: BrCc1ccc(cc1F)Br
• InChI: InChI=1S/C7H5Br2F/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: XMHNLZXYPAULDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(bromomethyl)-2-fluorobenzene
• IUPAC Traditional name: 4-bromo-1-(bromomethyl)-2-fluorobenzene
• Synonyms: 4-Bromo-2-fluorobenzyl bromide; 4,α-Dibromo-2-fluorotoluene; 4-Bromo-2-fluorobenzyl bromide; 4-Bromo-1-(bromomethyl)-2-fluorobenzene; 4-Bromo-1-(bromomethyl)-2-fluorobenzene; alpha,4-Dibromo-2-fluorotoluene; 4-Bromo-2-fluorobenzyl bromide 97%; 4-溴-2-氟溴苄; 4-溴-2-氟苄溴; 4-溴-2-氟苯甲基溴

Database IDs

• CAS Number: 76283-09-5
• EC Number: 278-412-7
• MDL Number: MFCD00055467
• Beilstein Number: 4307676
• PubChem SID: 24871387; 160970188
• PubChem CID: 2733660

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6574378
• LogD (pH = 7.4): 3.6574378
• Log P: 3.6574378
• Molar Refractivity: 46.7476 cm^3
• Polarizability: 17.789398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30°C; 33-36 °C(lit.); 33-37°C
• Boiling Point: 126°C/19mm; 126°C/9mm

Safety Information

• Storage Warning: Corrosive/Toxic/Lachrymatory/Light Sensitive; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2923; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34-52/53; 34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314; H314-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 2923 8/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(F)CH2Br

DETAILS

Sigma Aldrich - 477559

Packaging
5 g in glass bottle