2-(2-bromo-6-nitrophenyl)ethan-1-ol

• ChemBase ID: 65801
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1cc(c(c(c1)Br)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCc1c(Br)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c9-7-2-1-3-8(10(12)13)6(7)4-5-11/h1-3,11H,4-5H2
• InChIKey: ASQKEECJWGIMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-6-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-bromo-6-nitrophenyl)ethanol
• Synonyms: 2-(2-Bromo-6-nitrophenyl)ethanol

Database IDs

• CAS Number: 118665-02-4
• MDL Number: MFCD09834352
• PubChem SID: 162031540
• PubChem CID: 19082727

CALCULATED PROPERTIES

• Acid pKa: 15.596832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.203294
• LogD (pH = 7.4): 2.203294
• Log P: 2.203294
• Molar Refractivity: 52.5764 cm^3
• Polarizability: 19.429192 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%