1-(bromomethyl)-3-chloro-2-fluorobenzene

• ChemBase ID: 7163
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: c1cc(c(c(c1)CBr)F)Cl
• Canonical SMILES: BrCc1cccc(c1F)Cl
• InChI: InChI=1S/C7H5BrClF/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2
• InChIKey: HYILLTADABKYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-chloro-2-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-chloro-2-fluorobenzene
• Synonyms: 1-(bromomethyl)-3-chloro-2-fluorobenzene; 2-Fluoro-3-chlorobenzyl bromide; 1-(Bromomethyl)-3-chloro-2-fluoro-benzene; 1-(Bromomethyl)-3-chloro-2-fluorobenzene; 3-Chloro-2-fluorobenzyl bromide 97%; 3-Chloro-2-fluorobenzyl bromide; alpha-Bromo-3-chloro-2-fluorotoluene; alpha-Bromo-2-fluoro-3-chlorotoluene; 3-Chloro-2-fluorobenzyl bromide; 3-氯-2-氟苄溴

Database IDs

• CAS Number: 85070-47-9
• MDL Number: MFCD00042503
• PubChem SID: 160970470
• PubChem CID: 522827

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: 16.663233 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Yellow Low Melting Solid
• Melting Point: <35°C; 36-40°C; 36-40°C
• Boiling Point: 125-126°C/15mm; 125-126°C/15mm; 126°C/15mm
• Refractive Index: 1.569; 1.5690

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: CORROSIVE; Corrosive/Mutagenic/Lachrymatory/Light Sensitive
• 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: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 96%; 97%