1-(bromomethyl)-2-fluoro-4-methylbenzene

• ChemBase ID: 98661
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: BrCc1c(cc(cc1)C)F
• Canonical SMILES: BrCc1ccc(cc1F)C
• InChI: InChI=1S/C8H8BrF/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,5H2,1H3
• InChIKey: SSDOQXRIONFILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-fluoro-4-methylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-fluoro-4-methylbenzene
• Synonyms: 2-Fluoro-4-methylbenzyl bromide; 2-Fluoro-4-methylbenzyl bromide; 2-氟-4-甲基苯甲基溴

Database IDs

• CAS Number: 118745-63-4
• MDL Number: MFCD03094327
• PubChem SID: 162085047
• PubChem CID: 2778475

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4021065
• LogD (pH = 7.4): 3.4021065
• Log P: 3.4021065
• Molar Refractivity: 44.166 cm^3
• Polarizability: 16.374676 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5465

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%