{3-[(3-chlorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142246
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: B(c1cccc(c1)OCc1cccc(c1)Cl)(O)O
• Canonical SMILES: Clc1cccc(c1)COc1cccc(c1)B(O)O
• InChI: InChI=1S/C13H12BClO3/c15-12-5-1-3-10(7-12)9-18-13-6-2-4-11(8-13)14(16)17/h1-8,16-17H,9H2
• InChIKey: ZSNYOIJMFZLJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-(3′-Chlorobenzyloxy)phenylboronic acid; 3-(3'-CHLOROBENZYLOXY)PHENYLBORONIC ACID; 3-(3′-氯苄氧基)苯基硼酸

Database IDs

• CAS Number: 849062-33-5
• MDL Number: MFCD06411352
• PubChem SID: 24882676; 162236476
• PubChem CID: 16217684

CALCULATED PROPERTIES

• Acid pKa: 8.654109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6813972
• LogD (pH = 7.4): 3.6582825
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.50324 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 645265

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