3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 90045
• Molecular Formular: C12H17BN2O4
• Molecular Mass: 264.08538
• Monoisotopic Mass: 264.12813743
• SMILES: O1B(c2cc(cc(c2)N)[N+](=O)[O-])OC(C1(C)C)(C)C
• Canonical SMILES: Nc1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)8-5-9(14)7-10(6-8)15(16)17/h5-7H,14H2,1-4H3
• InChIKey: KLYYWEHPIHBBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 3-Amino-5-nitrophenylboronic acid pinacol ester; 3-Amino-5-nitrobenzeneboronic acid pinacol ester; 3-AMINO-5-NITROBENZENEBORONIC ACID PINACOL ESTER; 3-Amino-5-nitrobenzeneboronic acid, pinacol ester 97%; 3-氨基-5-硝基苯硼酸频哪酯

Database IDs

• CAS Number: 871329-51-0
• MDL Number: MFCD07363740
• PubChem SID: 162076900
• PubChem CID: 44119652

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0707932
• LogD (pH = 7.4): 3.0707998
• Log P: 3.0708
• Molar Refractivity: 66.734 cm^3
• Polarizability: 27.026054 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%