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

• ChemBase ID: 140513
• Molecular Formular: C14H14BClO3
• Molecular Mass: 276.52316
• Monoisotopic Mass: 276.07245239
• SMILES: B(c1cccc(c1)COc1ccc(c(c1)C)Cl)(O)O
• Canonical SMILES: OB(c1cccc(c1)COc1ccc(c(c1)C)Cl)O
• InChI: InChI=1S/C14H14BClO3/c1-10-7-13(5-6-14(10)16)19-9-11-3-2-4-12(8-11)15(17)18/h2-8,17-18H,9H2,1H3
• InChIKey: MLTCJWUQGYLPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072951-91-7
• MDL Number: MFCD09265140
• PubChem SID: 24885579; 162234757
• PubChem CID: 16218356

CALCULATED PROPERTIES

• Polarizability: 29.26022 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.722522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.148641
• LogD (pH = 7.4): 4.128818
• Log P: 4.1489
• Molar Refractivity: 71.5253 cm^3

PROPERTIES

Physical Property

• Melting Point: 152-156 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C14H14BClO3

DETAILS

Sigma Aldrich - 680605

General description
May contain varying amounts of anhydride.
Packaging
1, 10 g in glass bottle