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

• ChemBase ID: 89909
• Molecular Formular: C14H18BClO4
• Molecular Mass: 296.55432
• Monoisotopic Mass: 296.09866714
• SMILES: B1(c2cc(c(cc2)C(=O)OC)Cl)OC(C(O1)(C)C)(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8H,1-5H3
• InChIKey: SPVAFOQLYCMOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: 3-CHLORO-4-(METHOXYCARBONYL)BENZENEBORONIC ACID, PINACOL ESTER; Methyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 3-Chloro-4-(methoxycarbonyl)benzeneboronic acid, pinacol ester 95%

Database IDs

• CAS Number: 334018-52-9
• MDL Number: MFCD06659928
• PubChem SID: 162076764
• PubChem CID: 22493932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.566
• LogD (pH = 7.4): 4.566
• Log P: 4.566
• Molar Refractivity: 72.5432 cm^3
• Polarizability: 30.331017 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%