2-bromo-1-(diethoxymethyl)-4-fluorobenzene

• ChemBase ID: 71392
• Molecular Formular: C11H14BrFO2
• Molecular Mass: 277.1300632
• Monoisotopic Mass: 276.01611991
• SMILES: c1(c(cc(cc1)F)Br)C(OCC)OCC
• Canonical SMILES: CCOC(c1ccc(cc1Br)F)OCC
• InChI: InChI=1S/C11H14BrFO2/c1-3-14-11(15-4-2)9-6-5-8(13)7-10(9)12/h5-7,11H,3-4H2,1-2H3
• InChIKey: DHPSVWWHCBZFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(diethoxymethyl)-4-fluorobenzene
• IUPAC Traditional name: 2-bromo-1-(diethoxymethyl)-4-fluorobenzene
• Synonyms: 2-Bromo-1-(diethoxymethyl)-4-fluorobenzene

Database IDs

• MDL Number: MFCD22383957
• PubChem SID: 162036982
• PubChem CID: 18357605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7529955
• LogD (pH = 7.4): 3.7529955
• Log P: 3.7529955
• Molar Refractivity: 60.7426 cm^3
• Polarizability: 23.487246 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%