2-(4-fluorophenyl)propan-2-amine

• ChemBase ID: 52934
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1(ccc(cc1)C(C)(N)C)F
• Canonical SMILES: CC(c1ccc(cc1)F)(N)C
• InChI: InChI=1S/C9H12FN/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,11H2,1-2H3
• InChIKey: NYFSRXOWJXAHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)propan-2-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)propan-2-amine
• Synonyms: 2-(4-Fluorophenyl)propan-2-amine; 1-(4-Fluorophenyl)-1-methylethylamine; 2-(4-Fluorophenyl)propan-2-amine; alpha,alpha-Dimethyl-4-fluorobenzylamine; 1-(4-FLUOROPHENYL)-1-METHYLETHYLAMINE

Database IDs

• CAS Number: 17797-10-3
• MDL Number: MFCD07777176
• PubChem SID: 162057697
• PubChem CID: 13025665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0759941
• LogD (pH = 7.4): -0.45085275
• Log P: 1.9388679
• Molar Refractivity: 43.8048 cm^3
• Polarizability: 17.02162 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40°C/5.25mm
• Flash Point: 92°C
• Hydrophobicity(logP): 1.945

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%