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

• ChemBase ID: 290908
• Molecular Formular: C12H17BClNO2
• Molecular Mass: 253.53288
• Monoisotopic Mass: 253.10408687
• SMILES: CC1(C)C(C)(OB(c2cc(Cl)ccc2N)O1)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)ccc1N
• InChI: InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h5-7H,15H2,1-4H3
• InChIKey: GVJZHGCVSYBPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 4-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 4-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 2-AMINO-5-CHLOROPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 1073371-77-3
• PubChem SID: 180676439
• PubChem CID: 17750205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6349716
• LogD (pH = 7.4): 3.6351972
• Log P: 3.6352
• Molar Refractivity: 65.2183 cm^3
• Polarizability: 26.99427 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%