(2-chlorophenyl)boronic acid

• ChemBase ID: 8350
• Molecular Formular: C6H6BClO2
• Molecular Mass: 156.37464
• Monoisotopic Mass: 156.01493751
• SMILES: Clc1c(B(O)O)cccc1
• Canonical SMILES: OB(c1ccccc1Cl)O
• InChI: InChI=1S/C6H6BClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
• InChIKey: RRCMGJCFMJBHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)boronic acid
• IUPAC Traditional name: 2-chlorophenylboronic acid
• Synonyms: 2-Chlorobenzeneboronic acid; (o-Chlorophenyl)boronic acid; 2-Chlorobenzeneboronic acid; o-chloro-Benzeneboronic acid; 2-Chlorophenylboronic acid; (2-chlorophenyl)boronic acid; 2-Chlorophenylboronic acid; 2-Chlorophenylboronic acid; 2-Chlorobenzeneboronic acid; 2-氯苯基硼酸; 2-氯苯硼酸

Database IDs

• CAS Number: 3900-89-8
• EC Number: 000-000-0
• MDL Number: MFCD00674012
• Beilstein Number: 3030414
• PubChem SID: 160971657; 24868167
• PubChem CID: 2734322

CALCULATED PROPERTIES

• Acid pKa: 8.407106
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1572654
• LogD (pH = 7.4): 2.1172562
• Log P: 2.1578
• Molar Refractivity: 35.4083 cm^3
• Polarizability: 15.423168 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 102°C; 176-179°C; 92-102 °C(lit.); ca 95-100°C
• Hydrophobicity(logP): 2.308

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95%; 97%; 98%
• Linear Formula: ClC6H4B(OH)2

DETAILS

Sigma Aldrich - 445215

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle