(4-bromo-1-fluoronaphthalen-2-yl)boronic acid

• ChemBase ID: 99540
• Molecular Formular: C10H7BBrFO2
• Molecular Mass: 268.8747832
• Monoisotopic Mass: 267.97065008
• SMILES: Fc1c(cc(c2ccccc12)Br)B(O)O
• Canonical SMILES: OB(c1cc(Br)c2c(c1F)cccc2)O
• InChI: InChI=1S/C10H7BBrFO2/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,14-15H
• InChIKey: MIBHKCPNOCVGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1-fluoronaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 4-bromo-1-fluoronaphthalen-2-ylboronic acid
• Synonyms: (4-Bromo-1-fluoronaphthalen-2-yl)boronic acid; 4-Bromo-1-fluoronaphthalene-2-boronic acid 98%; 4-Bromo-1-fluoronaphthalene-2-boronic acid; 4-BROMO-1-FLUORONAPHTHALENE-2-BORONIC ACID; 4-溴-1-氟萘-2-硼酸

Database IDs

• CAS Number: 913836-09-6
• MDL Number: MFCD09027236
• PubChem SID: 162085803
• PubChem CID: 44717647

CALCULATED PROPERTIES

• Acid pKa: 8.067855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5721333
• LogD (pH = 7.4): 3.4891582
• Log P: 3.5733
• Molar Refractivity: 54.8929 cm^3
• Polarizability: 23.48211 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant
• 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%