(2-fluoro-5-methylphenyl)boronic acid; bis(ethene); isocyanatomethane

• ChemBase ID: 298925
• Molecular Formular: C13H19BFNO3
• Molecular Mass: 267.1042632
• Monoisotopic Mass: 267.14420209
• SMILES: B(c1cc(ccc1F)C)(O)O.CN=C=O.C=C.C=C
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)F.O=C=NC.C=C.C=C
• InChI: InChI=1S/C7H8BFO2.C2H3NO.2C2H4/c1-5-2-3-7(9)6(4-5)8(10)11;1-3-2-4;2*1-2/h2-4,10-11H,1H3;1H3;2*1-2H2
• InChIKey: SLUDJZDEDXVATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-methylphenyl)boronic acid; bis(ethene); isocyanatomethane
• IUPAC Traditional name: 2-fluoro-5-methylphenylboronic acid bis(ethylene) methyl isocyanate
• Synonyms: 5-(Di-n-propylcarbamoyl)-2-fluorophenylboronic acid; 5-Di-n-propylcarbamoyl-2-fluorobenzeneboronic acid; 5-(二正丙基甲酰胺基)-2-氟苯硼酸

Database IDs

• MDL Number: MFCD20134176
• PubChem SID: 180684456
• PubChem CID: 73995993

CALCULATED PROPERTIES

• Acid pKa: 8.209972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2456586
• LogD (pH = 7.4): 2.1842604
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.98453 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%