1-(3-aminopropoxy)-2-fluorobenzene

• ChemBase ID: 15783
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1ccc(c(c1)OCCCN)F
• Canonical SMILES: NCCCOc1ccccc1F
• InChI: InChI=1S/C9H12FNO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7,11H2
• InChIKey: XYQHFXOXCODNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-2-fluorobenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-2-fluorobenzene
• Synonyms: [3-(2-Fluorophenoxy)propyl]amine; 3-(2-fluorophenoxy)propan-1-amine

Database IDs

• CAS Number: 116735-67-2
• MDL Number: MFCD06800759
• PubChem SID: 160979090
• PubChem CID: 7131555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7950718
• LogD (pH = 7.4): -1.1966898
• Log P: 1.2212524
• Molar Refractivity: 45.5528 cm^3
• Polarizability: 17.713842 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%