2-[2-(cyclopropylmethoxy)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 64997
• Molecular Formular: C16H22BFO3
• Molecular Mass: 292.1534832
• Monoisotopic Mass: 292.16460318
• SMILES: c1c(cc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1)F
• Canonical SMILES: Fc1ccc(c(c1)OCC1CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BFO3/c1-15(2)16(3,4)21-17(20-15)13-8-7-12(18)9-14(13)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: JMYZOCSPIBZDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclopropylmethoxy)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(cyclopropylmethoxy)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Cyclopropylmethoxy-4-fluorophenylboronic acid pinacol ester

Database IDs

• CAS Number: 1185836-96-7
• MDL Number: MFCD13152010
• PubChem SID: 162030736
• PubChem CID: 56923640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4971
• LogD (pH = 7.4): 4.4971
• Log P: 4.4971
• Molar Refractivity: 74.3347 cm^3
• Polarizability: 30.974335 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%