[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl formate

• ChemBase ID: 298417
• Molecular Formular: C14H18BClO4
• Molecular Mass: 296.55432
• Monoisotopic Mass: 296.09866714
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1)Cl)COC=O
• Canonical SMILES: O=COCc1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)11-6-5-10(8-18-9-17)12(16)7-11/h5-7,9H,8H2,1-4H3
• InChIKey: UYKJMUGTZJFKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl formate
• IUPAC Traditional name: [2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl formate
• Synonyms: 3-Chloro-4-methoxycarbonylphenylboronic acid pinacol ester; 4-Methoxycarbonyl-3-chlorobenzeneboronic acid pinacol ester; 4-甲氧基羰基-3-氯苯硼酸频哪酯

Database IDs

• CAS Number: 334018-52-9
• MDL Number: MFCD06659928
• PubChem SID: 180683948
• PubChem CID: 59162466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9108
• LogD (pH = 7.4): 3.9108
• Log P: 3.9108
• Molar Refractivity: 71.9948 cm^3
• Polarizability: 30.336788 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%