4-(1-aminoethyl)-2-fluorophenol hydrobromide

• ChemBase ID: 37150
• Molecular Formular: C8H11BrFNO
• Molecular Mass: 236.0814432
• Monoisotopic Mass: 235.0008042
• SMILES: c1(cc(ccc1O)C(N)C)F.Br
• Canonical SMILES: CC(c1ccc(c(c1)F)O)N.Br
• InChI: InChI=1S/C8H10FNO.BrH/c1-5(10)6-2-3-8(11)7(9)4-6;/h2-5,11H,10H2,1H3;1H
• InChIKey: KCWGDWPPYWJQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)-2-fluorophenol hydrobromide
• IUPAC Traditional name: 4-(1-aminoethyl)-2-fluorophenol hydrobromide
• Synonyms: 4-(1-Aminoethyl)-2-fluorophenol hydrobromide

Database IDs

• MDL Number: MFCD12028106
• PubChem SID: 161000457
• PubChem CID: 46736989

CALCULATED PROPERTIES

• Acid pKa: 8.203062
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5403231
• LogD (pH = 7.4): -0.25146195
• Log P: 0.47932068
• Molar Refractivity: 41.1475 cm^3
• Polarizability: 15.804283 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false