2-chloro-4-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 32785
• Molecular Formular: C7H6BClO4
• Molecular Mass: 200.38414
• Monoisotopic Mass: 200.00476675
• SMILES: c1(cc(c(cc1)C(=O)O)Cl)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)Cl)C(=O)O)O
• InChI: InChI=1S/C7H6BClO4/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H,10,11)
• InChIKey: QFAFGWXQNDYXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136496-72-5
• MDL Number: MFCD06656268
• PubChem SID: 160996092
• PubChem CID: 14903223

CALCULATED PROPERTIES

• Acid pKa: 2.581244
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1765652
• LogD (pH = 7.4): -1.9956075
• Log P: 1.6737
• Molar Refractivity: 42.6645 cm^3
• Polarizability: 17.871672 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

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%