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

• ChemBase ID: 142119
• Molecular Formular: C12H17BN2O4
• Molecular Mass: 264.08538
• Monoisotopic Mass: 264.12813743
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17/h5-7H,14H2,1-4H3
• InChIKey: QOYJKGGBFKVKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 4-Amino-3-nitrophenylboronic acid pinacol ester; 4-AMINO-3-NITROPHENYLBORONIC ACID PINACOL ESTER; 2-硝基-4-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)苯胺; 3-硝基4-氨基苯硼酸频哪醇酯

Database IDs

• CAS Number: 833486-94-5
• MDL Number: MFCD06795680
• PubChem SID: 162236350; 24883846
• PubChem CID: 16217914

CALCULATED PROPERTIES

• Log P: 3.7208
• Molar Refractivity: 66.734 cm^3
• Polarizability: 27.027378 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.245179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7208
• LogD (pH = 7.4): 3.7208

PROPERTIES

Physical Property

• Melting Point: 157.1-172.4 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H17BN2O4

DETAILS

Sigma Aldrich - 651613

Packaging
1, 5 g in glass bottle