4-chloro-3-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 32898
• Molecular Formular: C7H6BClO4
• Molecular Mass: 200.38414
• Monoisotopic Mass: 200.00476675
• SMILES: c1(c(ccc(c1)C(=O)O)Cl)B(O)O
• Canonical SMILES: OB(c1cc(ccc1Cl)C(=O)O)O
• InChI: InChI=1S/C7H6BClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: ZITWKFSVFMUWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(dihydroxyboranyl)benzoic acid
• Synonyms: 5-Carboxy-2-chlorophenylboronic acid; 5-Carboxy-2-chlorobenzeneboronic acid 98%; 2-Chloro-5-carboxyphenylboronic acid; 5-Carboxy-2-chlorophenylboronic acid; 3-Borono-4-chlorobenzoic acid; 5-Carboxy-2-chlorobenzeneboronic acid; 5-羧基-2-氯苯硼酸

Database IDs

• CAS Number: 913835-75-3
• MDL Number: MFCD08689491
• PubChem SID: 160996205
• PubChem CID: 17750228

CALCULATED PROPERTIES

• Acid pKa: 3.97616
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13954203
• LogD (pH = 7.4): -1.5999067
• Log P: 1.6737
• Molar Refractivity: 42.6645 cm^3
• Polarizability: 17.865929 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-244°C; 228-244°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 98%