{2-[(2-chlorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 141993
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(c1ccccc1OCc1ccccc1Cl)(O)O
• Canonical SMILES: Clc1ccccc1COc1ccccc1B(O)O
• InChI: InChI=1S/C13H12BClO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8,16-17H,9H2
• InChIKey: OOORTTOHYXWCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(2-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 2-(2′-Chlorobenzyloxy)phenylboronic acid; 2-(2'-CHLOROBENZYLOXY)PHENYLBORONIC ACID; 2-(2′-氯苄氧基)苯基硼酸

Database IDs

• CAS Number: 870777-21-2
• MDL Number: MFCD06200724
• PubChem SID: 24883029; 162236225
• PubChem CID: 16217764

CALCULATED PROPERTIES

• Acid pKa: 8.415256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6811752
• LogD (pH = 7.4): 3.6418767
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.510416 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-129 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H12BClO3

DETAILS

Sigma Aldrich - 639443

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