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

• ChemBase ID: 296938
• Molecular Formular: C9H9BrClFO
• Molecular Mass: 267.5225632
• Monoisotopic Mass: 265.95093281
• SMILES: CCOc1c(cc(cc1Cl)CBr)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)CBr
• InChI: InChI=1S/C9H9BrClFO/c1-2-13-9-7(11)3-6(5-10)4-8(9)12/h3-4H,2,5H2,1H3
• InChIKey: OBPCDMJXUHSHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1-chloro-2-ethoxy-3-fluorobenzene
• IUPAC Traditional name: 5-(bromomethyl)-1-chloro-2-ethoxy-3-fluorobenzene
• Synonyms: 3-Chloro-4-ethoxy-5-fluorobenzyl bromide, JRD; 3-氯-4-乙氧基-5-氟苄溴, JRD

Database IDs

• MDL Number: MFCD09832342
• PubChem SID: 180682469
• PubChem CID: 46737659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6918664
• LogD (pH = 7.4): 3.6918664
• Log P: 3.6918664
• Molar Refractivity: 55.1414 cm^3
• Polarizability: 21.015617 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%