1-(2-aminoethoxy)-4-fluorobenzene

• ChemBase ID: 15342
• Molecular Formular: C8H10FNO
• Molecular Mass: 155.1695032
• Monoisotopic Mass: 155.07464217
• SMILES: c1(F)ccc(cc1)OCCN
• Canonical SMILES: NCCOc1ccc(cc1)F
• InChI: InChI=1S/C8H10FNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2
• InChIKey: HTMIRIIZZGJJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-fluorobenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-fluorobenzene
• Synonyms: 2-(4-Fluorophenoxy)-1-ethanamine; 2-(4-fluorophenoxy)ethanamine; [2-(4-fluorophenoxy)ethyl]amine hydrochloride; [2-(4-fluorophenoxy)ethyl]amine

Database IDs

• CAS Number: 6096-89-5
• MDL Number: MFCD00235183; MFCD09971613
• PubChem SID: 160978649
• PubChem CID: 3135849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8003052
• LogD (pH = 7.4): -0.694667
• Log P: 1.1612927
• Molar Refractivity: 40.6874 cm^3
• Polarizability: 15.878165 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl