(5,6,7,8-tetrahydronaphthalen-1-yl)boronic acid

• ChemBase ID: 64539
• Molecular Formular: C10H13BO2
• Molecular Mass: 176.02002
• Monoisotopic Mass: 176.10086006
• SMILES: c1(B(O)O)c2c(ccc1)CCCC2
• Canonical SMILES: OB(c1cccc2c1CCCC2)O
• InChI: InChI=1S/C10H13BO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,12-13H,1-2,4,6H2
• InChIKey: JJWLFSUJMPKCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6,7,8-tetrahydronaphthalen-1-yl)boronic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydronaphthalen-1-ylboronic acid
• Synonyms: 5,6,7,8-Tetrahydronaphthalen-1-ylboronic acid; 5,6,7,8-tetrahydronaphthalen-1-ylboranediol

Database IDs

• CAS Number: 371765-41-2
• MDL Number: MFCD08701755
• PubChem SID: 162030278
• PubChem CID: 23005415

CALCULATED PROPERTIES

• Acid pKa: 8.815774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8625913
• LogD (pH = 7.4): 2.8465269
• Log P: 2.8628
• Molar Refractivity: 48.0857 cm^3
• Polarizability: 20.017305 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%