methyl 2-chloro-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 291460
• Molecular Formular: C14H17BClFO4
• Molecular Mass: 314.5447832
• Monoisotopic Mass: 314.08924532
• SMILES: O=C(OC)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl
• Canonical SMILES: COC(=O)c1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Cl)F
• InChI: InChI=1S/C14H17BClFO4/c1-13(2)14(3,4)21-15(20-13)9-6-8(12(18)19-5)10(16)7-11(9)17/h6-7H,1-5H3
• InChIKey: VRDUKQDRPFLJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1073339-13-5
• MDL Number: MFCD12026085
• PubChem SID: 180676991
• PubChem CID: 46739435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7055
• LogD (pH = 7.4): 4.7055
• Log P: 4.7055
• Molar Refractivity: 72.7596 cm^3
• Polarizability: 30.076399 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%