[4-(benzyloxy)-3-chlorophenyl]boronic acid

• ChemBase ID: 32784
• Molecular Formular: C13H12BClO3
• Molecular Mass: 262.49658
• Monoisotopic Mass: 262.05680232
• SMILES: c1(cc(c(cc1)OCc1ccccc1)Cl)B(O)O
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1)B(O)O
• InChI: InChI=1S/C13H12BClO3/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
• InChIKey: AYSMMNDQVZAXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-chlorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-chlorophenylboronic acid
• Synonyms: 4-BENZYLOXY-3-CHLOROPHENYLBORONIC ACID; 3-Chloro-4-benzyloxyphenylboronic acid; (3-Chloro-4-benzyloxyphenyl)boronic acid; 4-Benzyloxy-3-chlorophenylboronic acid; 4-苄氧基-3-氯苯硼酸

Database IDs

• CAS Number: 845551-44-2
• MDL Number: MFCD04115642
• PubChem SID: 24881595; 160996091
• PubChem CID: 3763657

CALCULATED PROPERTIES

• Acid pKa: 8.783774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6814754
• LogD (pH = 7.4): 3.6642072
• Log P: 3.6817
• Molar Refractivity: 66.4841 cm^3
• Polarizability: 27.525702 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-193 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2OC6H3(Cl)B(OH)2

DETAILS

Sigma Aldrich - 595616

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle