[4-(chloromethyl)phenyl]boronic acid

• ChemBase ID: 298415
• Molecular Formular: C7H8BClO2
• Molecular Mass: 170.40122
• Monoisotopic Mass: 170.03058758
• SMILES: ClCc1ccc(cc1)B(O)O
• Canonical SMILES: ClCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C7H8BClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
• InChIKey: AAMFQEQPAXVUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(chloromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(chloromethyl)phenylboronic acid
• Synonyms: 4-Chloromethylphenylboronic acid; 4-Boronobenzyl chloride; 4-Chloromethylbenzeneboronic acid; 4-CHLOROMETHYLPHENYLBORONIC ACID; 4-氯甲基苯硼酸

Database IDs

• CAS Number: 164413-77-8
• MDL Number: MFCD07363850
• PubChem SID: 180683946
• PubChem CID: 44557943

CALCULATED PROPERTIES

• Acid pKa: 8.749239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2509568
• LogD (pH = 7.4): 2.2322905
• Log P: 2.2512
• Molar Refractivity: 40.4704 cm^3
• Polarizability: 17.19789 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-192°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%; 98%