5-(bromomethyl)-2-fluoro-1,3-dimethylbenzene

• ChemBase ID: 296297
• Molecular Formular: C9H10BrF
• Molecular Mass: 217.0781032
• Monoisotopic Mass: 215.99499054
• SMILES: Cc1cc(cc(c1F)C)CBr
• Canonical SMILES: BrCc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C9H10BrF/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4H,5H2,1-2H3
• InChIKey: VWOKJGNBUPEMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-fluoro-1,3-dimethylbenzene
• IUPAC Traditional name: 5-(bromomethyl)-2-fluoro-1,3-dimethylbenzene
• Synonyms: 4-Fluoro-3,5-dimethylbenzyl bromide; 4-氟-3,5-二甲基溴苄

Database IDs

• CAS Number: 886501-82-2
• MDL Number: MFCD06660268
• PubChem SID: 180681828
• PubChem CID: 17750713

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9155278
• LogD (pH = 7.4): 3.9155278
• Log P: 3.9155278
• Molar Refractivity: 49.2072 cm^3
• Polarizability: 18.112238 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• 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%