5-chloro-2-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 75843
• Molecular Formular: C7H6BClO4
• Molecular Mass: 200.38414
• Monoisotopic Mass: 200.00476675
• SMILES: B(c1c(cc(cc1)Cl)C(=O)O)(O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H6BClO4/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,12-13H,(H,10,11)
• InChIKey: RENDEFHQQIYNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850568-07-9
• MDL Number: MFCD06659869
• PubChem SID: 162040761
• PubChem CID: 23005367

CALCULATED PROPERTIES

• Acid pKa: 3.1999247
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.61112535
• LogD (pH = 7.4): -1.9144363
• Log P: 1.6737
• Molar Refractivity: 42.6645 cm^3
• Polarizability: 17.86145 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 300°C

Safety Information

• Storage Warning: 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: 96%; 98%