1-(2-bromoethyl)-4-fluorobenzene

• ChemBase ID: 69423
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: c1(ccc(cc1)CCBr)F
• Canonical SMILES: BrCCc1ccc(cc1)F
• InChI: InChI=1S/C8H8BrF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
• InChIKey: FLRUNCJXOVYWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-4-fluorobenzene
• Synonyms: 2-(4-Fluorophenyl)ethylbromide; 1-(2-Bromoethyl)-4-fluoro-benzene; 4-(2-Bromoethyl)-1-fluorobenzene; 4-Fluorophenethyl Bromide; 1-(2-Bromoethyl)-4-fluorobenzene; 1-Bromo-2-(4-fluorophenyl)ethane; 4-Fluorophenethyl bromide 97%; 1-Fluoro-4-(2-bromoethyl)benzene; 4-Fluoro-1-(2-bromoethyl)benzene; 4-Fluorophenethyl bromide; 1-(2-BroMoethyl)-4-fluorobenzene; 1-Fluoro-4-(2-bromoethyl)benzene; 1-(2-溴乙基)-4-氟苯; 1-氟-4-(2-溴乙基)苯; 4-氟溴乙基苯

Database IDs

• CAS Number: 332-42-3
• MDL Number: MFCD03844794
• PubChem SID: 162035149; 24883683
• PubChem CID: 573153

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1773462
• LogD (pH = 7.4): 3.1773462
• Log P: 3.1773462
• Molar Refractivity: 43.8798 cm^3
• Polarizability: 16.374643 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-104 °C/15 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.4498 g/mL at 25 °C(lit.); 1.500
• Refractive Index: n20/D 1.534(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-51/53
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: FC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 652008

Packaging
5 g in glass bottle

Toronto Research Chemicals - F595340

An intermediate in the production of protein A mimetics, serotonin antagonists, and other CNS agents

REFERENCES

• Kim, D., et al.: J. Med. Chem., 51, 589 (2008)
• Zacharie, B., et al.: Bioorg. Med. Chem. Lett., 19, 242 (2008)