[4-(dimethylamino)-3-methylphenyl]boronic acid

• ChemBase ID: 84715
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: B(c1cc(c(cc1)N(C)C)C)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C)N(C)C)O
• InChI: InChI=1S/C9H14BNO2/c1-7-6-8(10(12)13)4-5-9(7)11(2)3/h4-6,12-13H,1-3H3
• InChIKey: HCWIPDGKOJNTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylamino)-3-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(dimethylamino)-3-methylphenylboronic acid
• Synonyms: 4-Borono-N,N,2-trimethylaniline; 4-(Dimethylamino)-3-methylbenzeneboronic acid; N,N,2-TRIMETHYLANILINE-4-BORONIC ACID

Database IDs

• CAS Number: 919496-59-6
• MDL Number: MFCD06657910
• PubChem SID: 162071831
• PubChem CID: 23005359

CALCULATED PROPERTIES

• Acid pKa: 9.106789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3674457
• LogD (pH = 7.4): 2.3629472
• Log P: 2.3714
• Molar Refractivity: 50.0733 cm^3
• Polarizability: 20.118391 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%