1-(bromomethyl)-3-chloro-5-fluorobenzene

• ChemBase ID: 93114
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Fc1cc(cc(c1)Cl)CBr
• Canonical SMILES: BrCc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C7H5BrClF/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,4H2
• InChIKey: PKSAHOPFPPAUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-chloro-5-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-chloro-5-fluorobenzene
• Synonyms: 1-(Bromomethyl)-3-chloro-5-fluorobenzene; 3-Chloro-5-fluorobenzyl bromide 98%; alpha-Bromo-3-chloro-5-fluorotoluene; 1-Bromomethyl-3-chloro-5-fluorobenzene; 3-Chloro-5-fluorobenzyl bromide; 3-Chloro-5-fluorobenzyl bromide; 3-氯-5-氟苄基溴

Database IDs

• CAS Number: 493024-39-8
• MDL Number: MFCD03788472
• PubChem SID: 162079799
• PubChem CID: 2734834

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4927297
• LogD (pH = 7.4): 3.4927297
• Log P: 3.4927297
• Molar Refractivity: 43.9296 cm^3
• Polarizability: 16.642843 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5610

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%