{4-[(propan-2-yl)amino]phenyl}boronic acid

• ChemBase ID: 71328
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: B(c1ccc(NC(C)C)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)NC(C)C)O
• InChI: InChI=1S/C9H14BNO2/c1-7(2)11-9-5-3-8(4-6-9)10(12)13/h3-7,11-13H,1-2H3
• InChIKey: DJSHCMVTELTHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(propan-2-yl)amino]phenyl}boronic acid
• IUPAC Traditional name: 4-(isopropylamino)phenylboronic acid
• Synonyms: 4-Isopropylamino-benzene boronic acid; 4-(ISOPROPYLAMINO)PHENYLBORONIC ACID; 4-(Isopropylamino)phenylboronic acid; 4-(Isopropylamino)benzeneboronic acid; 4-(异丙氨基)苯硼酸

Database IDs

• CAS Number: 219945-56-9
• MDL Number: MFCD06798224
• PubChem SID: 162036918
• PubChem CID: 44755198

CALCULATED PROPERTIES

• Acid pKa: 9.094332
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9633446
• LogD (pH = 7.4): 1.9605788
• Log P: 1.9693
• Molar Refractivity: 49.9647 cm^3
• Polarizability: 20.196648 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 140°C dec.

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%