1,3,6-tribromonaphthalen-2-ol

• ChemBase ID: 111426
• Molecular Formular: C10H5Br3O
• Molecular Mass: 380.8581
• Monoisotopic Mass: 377.78905078
• SMILES: Oc1c(Br)c2ccc(Br)cc2cc1Br
• Canonical SMILES: Brc1ccc2c(c1)cc(c(c2Br)O)Br
• InChI: InChI=1S/C10H5Br3O/c11-6-1-2-7-5(3-6)4-8(12)10(14)9(7)13/h1-4,14H
• InChIKey: PVXCVWLUJUMQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-tribromonaphthalen-2-ol
• IUPAC Traditional name: 1,3,6-tribromonaphthalen-2-ol
• Synonyms: 1,3,6-TRIBROMO-2-NAPHTHOL PRACTICAL GRADE

Database IDs

• PubChem SID: 162106514
• PubChem CID: 458138

CALCULATED PROPERTIES

• Acid pKa: 6.5566697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9291816
• LogD (pH = 7.4): 4.087253
• Log P: 4.965415
• Molar Refractivity: 67.3575 cm^3
• Polarizability: 27.121191 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05219130

MP Biomedicals Rare Chemical collection