{2-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]phenyl}boronic acid

• ChemBase ID: 142936
• Molecular Formular: C17H19BO3
• Molecular Mass: 282.14196
• Monoisotopic Mass: 282.14272487
• SMILES: B(c1ccccc1COc1cccc2c1CCCC2)(O)O
• Canonical SMILES: OB(c1ccccc1COc1cccc2c1CCCC2)O
• InChI: InChI=1S/C17H19BO3/c19-18(20)16-10-4-2-7-14(16)12-21-17-11-5-8-13-6-1-3-9-15(13)17/h2,4-5,7-8,10-11,19-20H,1,3,6,9,12H2
• InChIKey: KTXSKKVFEAGKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[(5,6,7,8-tetrahydronaphthalen-1-yloxy)methyl]phenylboronic acid
• Synonyms: 2-[(1′,2′,3′,4′-Tetrahydro-5-naphthyloxy)methyl]phenylboronic acid; 2-[(1′,2′,3′,4′-四氢-5-萘氧基)甲基]苯硼酸

Database IDs

• CAS Number: 849062-10-8
• MDL Number: MFCD07369757
• PubChem SID: 162237162; 24883868
• PubChem CID: 16217919

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.386376
• LogD (pH = 7.4): 4.3616786
• Log P: 4.3867
• Molar Refractivity: 79.1615 cm^3
• Polarizability: 32.131382 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-193 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C17H19BO3

DETAILS

Sigma Aldrich - 652229

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle