4-(2-aminoethoxy)-2-chloro-1-fluorobenzene hydrochloride

• ChemBase ID: 15334
• Molecular Formular: C8H10Cl2FNO
• Molecular Mass: 226.0755032
• Monoisotopic Mass: 225.01234753
• SMILES: c1cc(cc(c1F)Cl)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C8H9ClFNO.ClH/c9-7-5-6(12-4-3-11)1-2-8(7)10;/h1-2,5H,3-4,11H2;1H
• InChIKey: APYLEIPMEMWTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-2-chloro-1-fluorobenzene hydrochloride
• IUPAC Traditional name: 4-(2-aminoethoxy)-2-chloro-1-fluorobenzene hydrochloride
• Synonyms: 2-(3-Chloro-4-fluorophenoxy)ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09475403
• PubChem SID: 160978641
• PubChem CID: 17235330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1962605
• LogD (pH = 7.4): -0.09062208
• Log P: 1.7653373
• Molar Refractivity: 45.4922 cm^3
• Polarizability: 17.831299 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false