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

• ChemBase ID: 93492
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: Fc1cccc(c1C)CBr
• Canonical SMILES: BrCc1cccc(c1C)F
• InChI: InChI=1S/C8H8BrF/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
• InChIKey: KIVGYOYBHWKBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 500912-14-1
• MDL Number: MFCD03788543
• PubChem SID: 162080177
• PubChem CID: 2779244

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: 16.376198 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5525

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%