(2-chloro-5-methylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298361
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: B(c1cc(ccc1Cl)C)(O)O.C=O
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)Cl.C=O
• InChI: InChI=1S/C7H8BClO2.CH2O/c1-5-2-3-7(9)6(4-5)8(10)11;1-2/h2-4,10-11H,1H3;1H2
• InChIKey: WKCZETRSKPIYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-methylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 2-chloro-5-methylphenylboronic acid; formaldehyde
• Synonyms: 2-Chloro-5-ethoxyphenylboronic acid; 2-Chloro-5-ethoxybenzeneboronic acid; 2-氯-5-乙氧基苯硼酸

Database IDs

• CAS Number: 913835-30-0
• MDL Number: MFCD08235081
• PubChem SID: 180683892
• PubChem CID: 73995530

CALCULATED PROPERTIES

• Acid pKa: 8.420056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6244812
• LogD (pH = 7.4): 2.5855951
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.179783 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

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: 97%