[4-(4-chloro-3-methylphenoxymethyl)phenyl]boronic acid

• ChemBase ID: 142273
• Molecular Formular: C14H14BClO3
• Molecular Mass: 276.52316
• Monoisotopic Mass: 276.07245239
• SMILES: B(c1ccc(cc1)COc1ccc(c(c1)C)Cl)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COc1ccc(c(c1)C)Cl)O
• InChI: InChI=1S/C14H14BClO3/c1-10-8-13(6-7-14(10)16)19-9-11-2-4-12(5-3-11)15(17)18/h2-8,17-18H,9H2,1H3
• InChIKey: OUKUADBAEFEIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chloro-3-methylphenoxymethyl)phenyl]boronic acid; {4-[(4-chloro-3-methylphenoxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(4-chloro-3-methylphenoxymethyl)phenylboronic acid
• Synonyms: 4-[(4-Chloro-3-methylphenoxy)methyl]phenylboronic acid; 4-((4-chloro-3-methylphenoxy)methyl)phenylboronic acid; 4-[(4-氯-3-甲基苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 849052-25-1
• MDL Number: MFCD14585463
• PubChem SID: 24883422; 162236503
• PubChem CID: 16217834

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1486554
• LogD (pH = 7.4): 4.129871
• Log P: 4.1489
• Molar Refractivity: 71.5253 cm^3
• Polarizability: 29.260157 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H14BClO3

DETAILS

Sigma Aldrich - 645931

Packaging
1, 5 g in glass bottle