2-methyl-6-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 309806
• Molecular Formular: C13H19BN2O4
• Molecular Mass: 278.11196
• Monoisotopic Mass: 278.1437875
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc([N+](=O)[O-])c(c(c1)C)N
• Canonical SMILES: Cc1cc(cc(c1N)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-8-6-9(7-10(11(8)15)16(17)18)14-19-12(2,3)13(4,5)20-14/h6-7H,15H2,1-5H3
• InChIKey: MXSKEFVXKIIMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2-methyl-6-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2-methyl-6-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Database IDs

• CAS Number: 956821-91-3
• MDL Number: MFCD22493820

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.188
• LogD (pH = 7.4): 4.188
• Log P: 4.188
• Molar Refractivity: 71.7752 cm^3
• Polarizability: 28.786991 Å^3
• Polar Surface Area: 87.62 Å^2