(1,2-dihydroacenaphthylen-5-yl)boronic acid

• ChemBase ID: 151686
• Molecular Formular: C12H11BO2
• Molecular Mass: 198.02554
• Monoisotopic Mass: 198.08520999
• SMILES: B(c1ccc2c3c1cccc3CC2)(O)O
• Canonical SMILES: OB(c1ccc2c3c1cccc3CC2)O
• InChI: InChI=1S/C12H11BO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7,14-15H,4-5H2
• InChIKey: RBYUCFIZMNKDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-dihydroacenaphthylen-5-yl)boronic acid
• IUPAC Traditional name: 1,2-dihydroacenaphthylen-5-ylboronic acid
• Synonyms: Acenaphthene-5-boronic acid; 苊-5-硼酸

Database IDs

• CAS Number: 183158-33-0
• MDL Number: MFCD00448048
• PubChem SID: 24880367; 162245836
• PubChem CID: 3573835

CALCULATED PROPERTIES

• Acid pKa: 8.697517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.072126
• LogD (pH = 7.4): 3.0511563
• Log P: 3.0724
• Molar Refractivity: 55.3339 cm^3
• Polarizability: 23.89527 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C12H9B(OH)2

DETAILS

Sigma Aldrich - 567477

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle