1-bromonaphthalen-2-ol

• ChemBase ID: 21820
• Molecular Formular: C10H7BrO
• Molecular Mass: 223.06598
• Monoisotopic Mass: 221.96802684
• SMILES: c1(c2c(ccc1O)cccc2)Br
• Canonical SMILES: Oc1ccc2c(c1Br)cccc2
• InChI: InChI=1S/C10H7BrO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,12H
• InChIKey: FQJZPYXGPYJJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromonaphthalen-2-ol
• IUPAC Traditional name: 1-bromo-2-hydroxynaphthalene
• Synonyms: 1-Bromo-2-hydroxynaphthalene; 1-Bromo-2-naphthol; 1-Bromo-2-naphthol; 1-bromonaphthalen-2-ol; 1-溴-2-萘酚

Database IDs

• CAS Number: 573-97-7
• EC Number: 209-363-1
• MDL Number: MFCD00003869
• Beilstein Number: 2044001
• PubChem SID: 24891986; 160985127
• PubChem CID: 11316

CALCULATED PROPERTIES

• Acid pKa: 7.9237065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4262872
• LogD (pH = 7.4): 3.3150537
• Log P: 3.4279099
• Molar Refractivity: 52.1119 cm^3
• Polarizability: 21.115248 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81°C; 78 - 81°C; 78-81 °C(lit.)
• Hydrophobicity(logP): 3.529

Safety Information

• Storage Warning: IRRITANT
• RTECS: QL3361000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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%; 97%
• Linear Formula: BrC10H6OH

DETAILS

Sigma Aldrich - B73201

Packaging
25 g in poly bottle