1-(2-bromoethyl)-2-fluorobenzene

• ChemBase ID: 31800
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: c1(c(CCBr)cccc1)F
• Canonical SMILES: BrCCc1ccccc1F
• InChI: InChI=1S/C8H8BrF/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2
• InChIKey: FQGDFWIQBCQXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-2-fluorobenzene
• IUPAC Traditional name: 1-(2-bromoethyl)-2-fluorobenzene
• Synonyms: 1-(2-Bromo-ethyl)-2-fluoro-benzene; 2-Fluorophenethyl bromide; 2-Fluorophenethyl bromide; 1-(2-BroMoethyl)-2-fluorobenzene; 2-氟苯乙基溴

Database IDs

• CAS Number: 91319-54-9; 91319-54-9
• MDL Number: MFCD04117466
• PubChem SID: 160995107; 24884079
• PubChem CID: 2756964

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: 16.376211 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75 °C/20 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.4458 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5340(lit.)

Safety Information

• Storage Warning: 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-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH2CH2Br

DETAILS

Sigma Aldrich - 655023

Packaging
1, 5 g in glass bottle