[2-chloro-5-(hydroxymethyl)phenyl]boronic acid

• ChemBase ID: 32684
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: c1(c(ccc(c1)CO)Cl)B(O)O
• Canonical SMILES: OCc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C7H8BClO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10-12H,4H2
• InChIKey: OMQUJFBGPRFTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(hydroxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(hydroxymethyl)phenylboronic acid
• Synonyms: 2-Chloro-5-hydroxymethylphenylboronic acid; 2-Chloro-5-(hydroxymethyl)benzeneboronic acid; 2-Chloro-5-methoxyphenylboronic acid; 2-Chloro-5-methoxybenzeneboronic acid; 2-氯-5-甲氧基苯硼酸

Database IDs

• CAS Number: 1003042-59-8; 89694-46-2
• MDL Number: MFCD06659858; MFCD06656270
• PubChem SID: 160995991
• PubChem CID: 17750231

CALCULATED PROPERTIES

• Acid pKa: 8.372458
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.321921
• LogD (pH = 7.4): 1.2787524
• Log P: 1.3225
• Molar Refractivity: 42.2242 cm^3
• Polarizability: 17.908312 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• 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: 95+%; 98%