3-fluoro-4-(2-methoxyethoxy)aniline hydrochloride

• ChemBase ID: 20411
• Molecular Formular: C9H13ClFNO2
• Molecular Mass: 221.6564232
• Monoisotopic Mass: 221.06188456
• SMILES: c1(cc(N)ccc1OCCOC)F.Cl
• Canonical SMILES: COCCOc1ccc(cc1F)N.Cl
• InChI: InChI=1S/C9H12FNO2.ClH/c1-12-4-5-13-9-3-2-7(11)6-8(9)10;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: FTEQPAIFEIYPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(2-methoxyethoxy)aniline hydrochloride
• IUPAC Traditional name: 3-fluoro-4-(2-methoxyethoxy)aniline hydrochloride
• Synonyms: 3-Fluoro-4-(2-methoxyethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09997054
• PubChem SID: 160983718
• PubChem CID: 46735596

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0676596
• LogD (pH = 7.4): 1.0821866
• Log P: 1.082375
• Molar Refractivity: 48.4815 cm^3
• Polarizability: 18.070372 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false