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

• ChemBase ID: 294633
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: Cc1cc(F)ccc1CBr
• Canonical SMILES: BrCc1ccc(cc1C)F
• InChI: InChI=1S/C8H8BrF/c1-6-4-8(10)3-2-7(6)5-9/h2-4H,5H2,1H3
• InChIKey: DAKPIAWEPVZDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 862539-91-1
• MDL Number: MFCD03701059
• PubChem SID: 180680164
• PubChem CID: 3732707

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: 16.374954 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5495

Safety Information

• 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: 95+%; 97%