propylboronic acid

• ChemBase ID: 10789
• Molecular Formular: C3H9BO2
• Molecular Mass: 87.91336
• Monoisotopic Mass: 88.06955993
• SMILES: CCCB(O)O
• Canonical SMILES: CCCB(O)O
• InChI: InChI=1S/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3
• InChIKey: JAQOMSTTXPGKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propylboronic acid
• IUPAC Traditional name: propylboronic acid
• Synonyms: Propylboronic acid; Propaneboronic acid; 1-Propylboronic acid; n-Propylboronic acid; 正丙硼酸

Database IDs

• CAS Number: 17745-45-8
• EC Number: 000-000-0
• MDL Number: MFCD01074564
• Beilstein Number: 1731884
• PubChem SID: 160974096
• PubChem CID: 351065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.77440494
• LogD (pH = 7.4): 0.75937337
• Log P: 0.7746
• Molar Refractivity: 20.1105 cm^3
• Polarizability: 9.482963 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.845089

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%