4-chloro-2-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 92798
• Molecular Formular: C7H6BClO4
• Molecular Mass: 200.38414
• Monoisotopic Mass: 200.00476675
• SMILES: B(c1c(ccc(c1)Cl)C(=O)O)(O)O
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)C(=O)O
• InChI: InChI=1S/C7H6BClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: OTIPTCHUAWBCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(dihydroxyboranyl)benzoic acid
• Synonyms: 2-Borono-4-chlorobenzoic acid; 2-Carboxy-5-chlorobenzeneboronic acid 97%; 2-Carboxy-5-chlorophenylboronic acid; 2-Carboxy-5-chlorobenzeneboronic acid; 2-Borono-4-chlorobenzoic acid; 2-羧基-5-氯苯硼酸

Database IDs

• CAS Number: 874290-67-2
• MDL Number: MFCD08235091
• PubChem SID: 162079496
• PubChem CID: 44119856

CALCULATED PROPERTIES

• Acid pKa: 3.393791
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42482573
• LogD (pH = 7.4): -1.865665
• Log P: 1.6737
• Molar Refractivity: 42.6645 cm^3
• Polarizability: 17.85946 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C; 236-238°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%