[3-chloro-4-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 238804
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: B(c1cc(c(cc1)CO)Cl)(O)O
• Canonical SMILES: OCc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C7H8BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,10-12H,4H2
• InChIKey: GPDIABAAAASRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(hydroxymethyl)phenylboronic acid
• Synonyms: [3-chloro-4-(hydroxymethyl)phenyl]boronic acid; 3-Chloro-4-methoxyphenylboronic acid; 3-Chloro-4-methoxybenzeneboronic acid; 3-氯-4-甲氧基苯硼酸

Database IDs

• CAS Number: 175883-60-0
• MDL Number: MFCD04039888; MFCD18384123
• PubChem SID: 164294714
• PubChem CID: 71433101

CALCULATED PROPERTIES

• Acid pKa: 8.643271
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3221896
• LogD (pH = 7.4): 1.2985069
• Log P: 1.3225
• Molar Refractivity: 42.2242 cm^3
• Polarizability: 17.903826 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-230°C
• Hydrophobicity(logP): 1.27

Safety Information

• 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: 95%; 97%