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

• ChemBase ID: 296167
• Molecular Formular: C8H7BrClFO
• Molecular Mass: 253.4959832
• Monoisotopic Mass: 251.93528274
• SMILES: COc1c(cc(cc1Cl)CBr)F
• Canonical SMILES: BrCc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C8H7BrClFO/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3H,4H2,1H3
• InChIKey: SXXSRVKICKOIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene
• IUPAC Traditional name: 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene
• Synonyms: 3-Chloro-5-fluoro-4-methoxybenzyl bromide; 3-氯-5-氟-4-甲氧基苄基溴

Database IDs

• CAS Number: 886497-36-5
• MDL Number: MFCD04115868
• PubChem SID: 180681698
• PubChem CID: 3294781

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: 19.225193 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°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%