7-bromonaphthalen-2-ol

• ChemBase ID: 15970
• Molecular Formular: C10H7BrO
• Molecular Mass: 223.06598
• Monoisotopic Mass: 221.96802684
• SMILES: c1c(ccc2ccc(cc12)Br)O
• Canonical SMILES: Oc1ccc2c(c1)cc(cc2)Br
• InChI: InChI=1S/C10H7BrO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,12H
• InChIKey: VWSBGGRCEQOTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromonaphthalen-2-ol
• IUPAC Traditional name: 7-bromonaphthalen-2-ol
• Synonyms: 2-Bromo-7-hydroxynaphthalene; 7-Bromo-2-naphthol; 7-Bromonaphthalen-2-ol; 7-溴-2-萘酚

Database IDs

• CAS Number: 116230-30-9
• MDL Number: MFCD00277644
• PubChem SID: 160979277
• PubChem CID: 613827

CALCULATED PROPERTIES

• Acid pKa: 9.776133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.427887
• LogD (pH = 7.4): 3.426098
• Log P: 3.4279099
• Molar Refractivity: 52.1119 cm^3
• Polarizability: 21.104141 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (HPLC); 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H7BrO

DETAILS

Sigma Aldrich - 690244

Packaging
1, 5 g in glass bottle