6-bromonaphthalen-2-yl acetate

• ChemBase ID: 153372
• Molecular Formular: C12H9BrO2
• Molecular Mass: 265.10266
• Monoisotopic Mass: 263.97859153
• SMILES: CC(=O)Oc1ccc2cc(ccc2c1)Br
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C12H9BrO2/c1-8(14)15-12-5-3-9-6-11(13)4-2-10(9)7-12/h2-7H,1H3
• InChIKey: IXQUUGRFWVXBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromonaphthalen-2-yl acetate
• IUPAC Traditional name: 6-bromonaphthalen-2-yl acetate
• Synonyms: 6-Bromo-2-naphthyl acetate

Database IDs

• CAS Number: 6343-72-2
• EC Number: 228-740-1
• MDL Number: MFCD00037747
• PubChem SID: 162247511
• PubChem CID: 80655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.338736
• LogD (pH = 7.4): 3.338736
• Log P: 3.338736
• Molar Refractivity: 61.2634 cm^3
• Polarizability: 24.949472 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H9BrO2