4-bromonaphthalen-1-ol

• ChemBase ID: 67017
• Molecular Formular: C10H7BrO
• Molecular Mass: 223.06598
• Monoisotopic Mass: 221.96802684
• SMILES: c1(ccc(c2ccccc12)Br)O
• Canonical SMILES: Brc1ccc(c2c1cccc2)O
• InChI: InChI=1S/C10H7BrO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
• InChIKey: OUNQUWORSXHSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromonaphthalen-1-ol
• IUPAC Traditional name: 4-bromonaphthalen-1-ol
• Synonyms: 4-Bromo-1-naphthalenol; 4-Bromonaphthalen-1-ol

Database IDs

• CAS Number: 571-57-3
• MDL Number: MFCD03129265
• PubChem SID: 162032753
• PubChem CID: 575609

CALCULATED PROPERTIES

• Acid pKa: 8.685277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4276283
• LogD (pH = 7.4): 3.4060993
• Log P: 3.4279099
• Molar Refractivity: 52.1119 cm^3
• Polarizability: 21.111313 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%