[2-(chloromethyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 288600
• Molecular Formular: C7H7BClNO4
• Molecular Mass: 215.39878
• Monoisotopic Mass: 215.01566579
• SMILES: O=[N+](c1ccc(CCl)c(B(O)O)c1)[O-]
• Canonical SMILES: ClCc1ccc(cc1B(O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H7BClNO4/c9-4-5-1-2-6(10(13)14)3-7(5)8(11)12/h1-3,11-12H,4H2
• InChIKey: BUTLINWGOGSREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(chloromethyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 2-(chloromethyl)-5-nitrophenylboronic acid
• Synonyms: (2-(Chloromethyl)-5-nitrophenyl)boronic acid

Database IDs

• CAS Number: 1217500-80-5
• MDL Number: MFCD12025991
• PubChem SID: 180674131
• PubChem CID: 46739540

CALCULATED PROPERTIES

• Acid pKa: 8.292749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2041044
• LogD (pH = 7.4): 2.1527488
• Log P: 2.2048
• Molar Refractivity: 46.7909 cm^3
• Polarizability: 19.189606 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%