[3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl formate

• ChemBase ID: 297809
• Molecular Formular: C14H18BBrO4
• Molecular Mass: 341.00532
• Monoisotopic Mass: 340.04815146
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cc(c1)Br)COC=O
• Canonical SMILES: O=COCc1cc(Br)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)11-5-10(8-18-9-17)6-12(16)7-11/h5-7,9H,8H2,1-4H3
• InChIKey: VAIMESWJOWGSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl formate
• IUPAC Traditional name: [3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl formate
• Synonyms: Methyl 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 3-Bromo-5-(methoxycarbonyl)benzeneboronic acid pinacol ester; 3-溴-5-(甲氧羰基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 1025718-78-8
• MDL Number: MFCD12405334
• PubChem SID: 180683340
• PubChem CID: 73995236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1846
• LogD (pH = 7.4): 4.1846
• Log P: 4.1846
• Molar Refractivity: 74.8128 cm^3
• Polarizability: 31.249666 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• TSCA Listed: 否

Product Information

• Purity: 97%