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

• ChemBase ID: 142379
• Molecular Formular: C13H20BNO2
• Molecular Mass: 233.1144
• Monoisotopic Mass: 233.15870929
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1C)N
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(N)ccc1C
• InChI: InChI=1S/C13H20BNO2/c1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
• InChIKey: HPNBWHDRLCVZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 5-AMINO-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER; 5-Amino-2-methylphenylboronic acid pinacol ester; 5-氨基-2-甲基苯硼酸频哪醇酯

Database IDs

• CAS Number: 882670-69-1
• MDL Number: MFCD05663859
• PubChem SID: 162236609
• PubChem CID: 16086089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.577078
• LogD (pH = 7.4): 3.584307
• Log P: 3.5844
• Molar Refractivity: 65.4547 cm^3
• Polarizability: 26.909286 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36-38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H20BNO2

DETAILS

Sigma Aldrich - 706043

Packaging
1 g in glass bottle
250 mg in glass bottle