3-(3-fluorophenoxymethyl)aniline hydrochloride

• ChemBase ID: 256707
• Molecular Formular: C13H13ClFNO
• Molecular Mass: 253.6998232
• Monoisotopic Mass: 253.06696994
• SMILES: c1c(OCc2cc(N)ccc2)cccc1F.Cl
• Canonical SMILES: Nc1cccc(c1)COc1cccc(c1)F.Cl
• InChI: InChI=1S/C13H12FNO.ClH/c14-11-4-2-6-13(8-11)16-9-10-3-1-5-12(15)7-10;/h1-8H,9,15H2;1H
• InChIKey: UAMMHHWQSPSNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)aniline hydrochloride
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)aniline hydrochloride
• Synonyms: 3-[(3-fluorophenoxy)methyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD11099447
• PubChem SID: 164312617
• PubChem CID: 42943445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8430846
• LogD (pH = 7.4): 2.8536868
• Log P: 2.8538237
• Molar Refractivity: 62.0506 cm^3
• Polarizability: 23.224524 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.885

Product Information

• Purity: 95%