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

• ChemBase ID: 7374
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: C(Br)c1cc(C)c(cc1)F
• Canonical SMILES: BrCc1ccc(c(c1)C)F
• InChI: InChI=1S/C8H8BrF/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,5H2,1H3
• InChIKey: ZZGGOSDHWXCOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-fluoro-2-methylbenzene
• IUPAC Traditional name: 4-(bromomethyl)-1-fluoro-2-methylbenzene
• Synonyms: 4-Fluoro-3-methylbenzyl bromide; 4-Fluoro-3-methylbenzyl bromide; 4-氟-3-甲基溴苄

Database IDs

• CAS Number: 261951-70-6
• MDL Number: MFCD01631425
• PubChem SID: 160970681
• PubChem CID: 2778135

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: 16.376026 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/3mm
• Refractive Index: 1.5450

Safety Information

• Storage Warning: CORROSIVE; 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: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%