1-(bromomethyl)-2-fluoro-3-methylbenzene

• ChemBase ID: 7377
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: C(Br)c1c(F)c(C)ccc1
• Canonical SMILES: BrCc1cccc(c1F)C
• InChI: InChI=1S/C8H8BrF/c1-6-3-2-4-7(5-9)8(6)10/h2-4H,5H2,1H3
• InChIKey: DCGWFNZSJBIAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-fluoro-3-methylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-fluoro-3-methylbenzene
• Synonyms: 1-(bromomethyl)-2-fluoro-3-methylbenzene; 3-(Bromomethyl)-2-fluorotoluene; 2-Fluoro-3-methylbenzyl bromide; 2-Fluoro-3-methylbenzyl bromide; 2-Fluoro-3-methylbenzyl bromide 98%; 2-氟-3-甲基苯甲基溴

Database IDs

• CAS Number: 151412-12-3
• MDL Number: MFCD00042470
• Beilstein Number: 7473765
• PubChem SID: 160970684
• PubChem CID: 519062

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: 16.375957 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106°C/10mm; 168°C/15mm
• Refractive Index: 1.548; 1.5480

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: 95%; 97%; 98%