(3-chloro-2-methylphenyl)boronic acid

• ChemBase ID: 32782
• Molecular Formular: C7H8BClO2
• Molecular Mass: 170.40122
• Monoisotopic Mass: 170.03058758
• SMILES: c1(c(c(ccc1)Cl)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1C)Cl)O
• InChI: InChI=1S/C7H8BClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3
• InChIKey: BJPNVVXTUYMJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-methylphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-2-methylphenylboronic acid
• Synonyms: 3-Chloro-2-methylphenylboronic acid; 3-Chloro-2-methylbenzeneboronic acid; 3-Chloro-2-methylphenylboronic acid; 2-Borono-6-chlorotoluene; 3-Chloro-2-methylbenzeneboronic acid 96%; 3-氯-2-甲基苯硼酸

Database IDs

• CAS Number: 313545-20-9
• EC Number: 000-000-0
• MDL Number: MFCD04115641
• PubChem SID: 160996089
• PubChem CID: 3744103

CALCULATED PROPERTIES

• Acid pKa: 8.733838
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.624748
• LogD (pH = 7.4): 2.605423
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.172197 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146°C; 142-146°C C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%; 98%