2-(bromomethyl)-4-chloro-1-fluorobenzene

• ChemBase ID: 7161
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1(ccc(c(c1)CBr)F)Cl
• Canonical SMILES: BrCc1cc(Cl)ccc1F
• InChI: InChI=1S/C7H5BrClF/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
• InChIKey: DJXBUSVMEONVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-chloro-1-fluorobenzene
• IUPAC Traditional name: 2-(bromomethyl)-4-chloro-1-fluorobenzene
• Synonyms: 5-Chloro-2-fluorobenzyl bromide; alpha-Bromo-3-chloro-6-fluorotoluene; 5-Chloro-2-fluorobenzyl bromide; 2-(Bromomethyl)-4-chloro-1-fluorobenzene; 5-氯-2-氟溴苄

Database IDs

• CAS Number: 71916-91-1
• MDL Number: MFCD01631437
• Beilstein Number: 637765
• PubChem SID: 160970468
• PubChem CID: 2773626

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: 16.63596 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-45°C/0.5mm; 44-45°C/0.5mm
• Density: 1.65
• Refractive Index: 1.565; 1.5650

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%; 98%