(3-fluoro-4-methylphenyl)boronic acid; isocyanatomethane

• ChemBase ID: 298351
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1ccc(c(c1)F)C)(O)O.CN=C=O
• Canonical SMILES: OB(c1ccc(c(c1)F)C)O.O=C=NC
• InChI: InChI=1S/C7H8BFO2.C2H3NO/c1-5-2-3-6(8(10)11)4-7(5)9;1-3-2-4/h2-4,10-11H,1H3;1H3
• InChIKey: JRJVDZTYLXHGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methylphenyl)boronic acid; isocyanatomethane
• IUPAC Traditional name: 3-fluoro-4-methylphenylboronic acid methyl isocyanate
• Synonyms: 4-Dimethylaminocarbonyl-3-fluorophenylboronic acid; 4-Dimethylcarbamoyl-3-fluorobenzeneboronic acid; 4-二甲基氨甲酰基-3-氟苯硼酸

Database IDs

• CAS Number: 874289-13-1
• MDL Number: MFCD08436060
• PubChem SID: 180683882
• PubChem CID: 73995520

CALCULATED PROPERTIES

• Acid pKa: 8.714294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2462363
• LogD (pH = 7.4): 2.2260427
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.9845705 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

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: 98%