3-chloro-5-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 87908
• Molecular Formular: C7H6BClO4
• Molecular Mass: 200.38414
• Monoisotopic Mass: 200.00476675
• SMILES: B(c1cc(cc(c1)Cl)C(=O)O)(O)O
• Canonical SMILES: Clc1cc(cc(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H6BClO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: DLAUXSOHALWWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 3-chloro-5-(dihydroxyboranyl)benzoic acid
• Synonyms: 3-Borono-5-chlorobenzoic acid; 3-Carboxy-5-chlorobenzeneboronic acid 98%

Database IDs

• CAS Number: 957061-05-1
• MDL Number: MFCD09258748
• PubChem SID: 162074948
• PubChem CID: 44119192

CALCULATED PROPERTIES

• Acid pKa: 3.7860224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.044224035
• LogD (pH = 7.4): -1.6949301
• Log P: 1.6737
• Molar Refractivity: 42.6645 cm^3
• Polarizability: 17.853577 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Keep Cold/Store under Argon