(4-methylnaphthalen-1-yl)boronic acid

• ChemBase ID: 32575
• Molecular Formular: C11H11BO2
• Molecular Mass: 186.01484
• Monoisotopic Mass: 186.08520999
• SMILES: c1ccc2c(c1)c(ccc2C)B(O)O
• Canonical SMILES: OB(c1ccc(c2c1cccc2)C)O
• InChI: InChI=1S/C11H11BO2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7,13-14H,1H3
• InChIKey: JHVQEUGNYSVSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylnaphthalen-1-yl)boronic acid
• IUPAC Traditional name: 4-methylnaphthalen-1-ylboronic acid
• Synonyms: 1-Methylnaphthalene-4-boronic acid; 1-Borono-4-methylnaphthalene; 4-Methylnaphthalene-1-boronic acid; (4-Methylnaphth-1-yl)boronic acid; 4-Methyl-1-naphthalenylboronic acid; 4-Methyl-1-naphthaleneboronic acid; 4-Methylnaphthalene-1-boronic acid; 4-甲基-1-萘硼酸; 4-甲基萘-1-硼酸

Database IDs

• CAS Number: 103986-53-4
• MDL Number: MFCD01632204
• PubChem SID: 160995882; 24874206
• PubChem CID: 2773511

CALCULATED PROPERTIES

• Acid pKa: 8.712977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1089356
• LogD (pH = 7.4): 3.088682
• Log P: 3.1092
• Molar Refractivity: 52.0949 cm^3
• Polarizability: 22.878433 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-235 °C (dec.)(lit.); 229-235°C; 229-235°CC; 239-240°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%; 96%; 97%
• Linear Formula: CH3C10H6B(OH)2

DETAILS

Sigma Aldrich - 521450

Other Notes
Contains varying amounts of anhydride
Packaging
10 g in glass bottle
Application
Reactant for:Suzuki-Miyaura coupling1,2