3-chloro-4-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 32836
• Molecular Formular: C7H6BClO4
• Molecular Mass: 200.38414
• Monoisotopic Mass: 200.00476675
• SMILES: c1(c(cc(cc1)C(=O)O)Cl)B(O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C7H6BClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: FYDHSNLXZRGWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 3-chloro-4-(dihydroxyboranyl)benzoic acid
• Synonyms: 4-Carboxy-2-chlorophenylboronic acid; 4-Borono-3-chlorobenzoic acid; 4-Carboxy-2-chlorobenzeneboronic acid 97%; 4-Carboxy-2-chlorophenylboronic acid; 4-Carboxy-2-chlorobenzeneboronic acid; 4-羧基-2-氯苯硼酸

Database IDs

• CAS Number: 851335-09-6
• MDL Number: MFCD07363763
• PubChem SID: 160996143
• PubChem CID: 17750227

CALCULATED PROPERTIES

• Acid pKa: 3.421991
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3976637
• LogD (pH = 7.4): -1.8640802
• Log P: 1.6737
• Molar Refractivity: 42.6645 cm^3
• Polarizability: 17.863882 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C; 208-210°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%