2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene

• ChemBase ID: 296298
• Molecular Formular: C8H7BrClFO
• Molecular Mass: 253.4959832
• Monoisotopic Mass: 251.93528274
• SMILES: COc1ccc(c(c1Cl)CBr)F
• Canonical SMILES: COc1ccc(c(c1Cl)CBr)F
• InChI: InChI=1S/C8H7BrClFO/c1-12-7-3-2-6(11)5(4-9)8(7)10/h2-3H,4H2,1H3
• InChIKey: BIXHHCSLGATAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene
• IUPAC Traditional name: 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene
• Synonyms: 2-Chloro-6-fluoro-3-methoxybenzyl bromide; 2-氯-6-氟-3-甲氧苄基溴

Database IDs

• CAS Number: 886499-54-3
• MDL Number: MFCD04115945
• PubChem SID: 180681829
• PubChem CID: 3863293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3350585
• LogD (pH = 7.4): 3.3350585
• Log P: 3.3350585
• Molar Refractivity: 50.3928 cm^3
• Polarizability: 19.227926 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°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%