3-bromonaphthalen-2-ol

• ChemBase ID: 141640
• Molecular Formular: C10H7BrO
• Molecular Mass: 223.06598
• Monoisotopic Mass: 221.96802684
• SMILES: c1ccc2cc(c(cc2c1)O)Br
• Canonical SMILES: Oc1cc2ccccc2cc1Br
• InChI: InChI=1S/C10H7BrO/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,12H
• InChIKey: PQVIOPAWVAOHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromonaphthalen-2-ol
• IUPAC Traditional name: 3-bromonaphthalen-2-ol
• Synonyms: 3-Bromo-2-naphthol; 3-溴-2-萘酚

Database IDs

• CAS Number: 30478-88-7
• MDL Number: MFCD10000951
• PubChem SID: 162235874
• PubChem CID: 45943

CALCULATED PROPERTIES

• Acid pKa: 7.922611
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4262831
• LogD (pH = 7.4): 3.3148034
• Log P: 3.4279099
• Molar Refractivity: 52.1119 cm^3
• Polarizability: 21.111677 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• 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); 99%
• Empirical Formula (Hill Notation): C10H7BrO

DETAILS

Sigma Aldrich - 690120

Packaging
1, 5 g in glass bottle