[4-(2-methoxyethyl)phenyl]boronic acid

• ChemBase ID: 277425
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1ccc(cc1)CCOC)(O)O
• Canonical SMILES: COCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-13-7-6-8-2-4-9(5-3-8)10(11)12/h2-5,11-12H,6-7H2,1H3
• InChIKey: ZXZQLVLSZIJHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxyethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methoxyethyl)phenylboronic acid
• Synonyms: [4-(2-methoxyethyl)phenyl]boranediol; 4-n-Propoxyphenylboronic acid; 4-n-Propoxybenzeneboronic acid; 4-正丙氧基苯硼酸

Database IDs

• CAS Number: 186497-67-6
• MDL Number: MFCD03427189; MFCD11183309
• PubChem SID: 164333335
• PubChem CID: 43145396

CALCULATED PROPERTIES

• Acid pKa: 8.824387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6342953
• LogD (pH = 7.4): 1.6185406
• Log P: 1.6345
• Molar Refractivity: 46.9256 cm^3
• Polarizability: 19.669094 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-110°C
• Hydrophobicity(logP): 1.502

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%