(3-fluoro-5-methylphenyl)boronic acid; isocyanatomethane

• ChemBase ID: 298345
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1cc(cc(c1)F)C)(O)O.CN=C=O
• Canonical SMILES: Cc1cc(F)cc(c1)B(O)O.CN=C=O
• InChI: InChI=1S/C7H8BFO2.C2H3NO/c1-5-2-6(8(10)11)4-7(9)3-5;1-3-2-4/h2-4,10-11H,1H3;1H3
• InChIKey: BBNJSWHXVNNJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-5-methylphenyl)boronic acid; isocyanatomethane
• IUPAC Traditional name: 3-fluoro-5-methylphenylboronic acid methyl isocyanate
• Synonyms: 5-Dimethylaminocarbonyl-3-fluorophenylboronic acid; 5-Dimethylcarbamoyl-3-fluorobenzeneboronic acid; 5-二甲基氨甲酰基-3-氟苯硼酸

Database IDs

• CAS Number: 874219-39-3
• MDL Number: MFCD08235056
• PubChem SID: 180683876
• PubChem CID: 73995514

CALCULATED PROPERTIES

• Acid pKa: 8.609422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2461643
• LogD (pH = 7.4): 2.2206187
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.983081 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°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%