(2-chloro-4-methylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298309
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: B(c1ccc(cc1Cl)C)(O)O.C=O
• Canonical SMILES: Cc1ccc(c(c1)Cl)B(O)O.C=O
• InChI: InChI=1S/C7H8BClO2.CH2O/c1-5-2-3-6(8(10)11)7(9)4-5;1-2/h2-4,10-11H,1H3;1H2
• InChIKey: ZFBWBKPZPSXSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-methylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 2-chloro-4-methylphenylboronic acid; formaldehyde
• Synonyms: 2-Chloro-4-ethoxyphenylboronic acid; 2-Chloro-4-ethoxybenzeneboronic acid; 2-氯-4-乙氧基苯硼酸

Database IDs

• CAS Number: 313545-44-7
• MDL Number: MFCD02684318
• PubChem SID: 180683840
• PubChem CID: 73995476

CALCULATED PROPERTIES

• Acid pKa: 8.508823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.624577
• LogD (pH = 7.4): 2.592616
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.18291 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°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: 95%