2-(4-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 150011
• Molecular Formular: C8H11ClFN
• Molecular Mass: 175.6310432
• Monoisotopic Mass: 175.05640526
• SMILES: c1cc(ccc1CCN)F.Cl
• Canonical SMILES: NCCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C8H10FN.ClH/c9-8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
• InChIKey: LDSVEOCTJMJEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-fluorophenyl)ethanamine hydrochloride
• Synonyms: 4-Fluorophenethylamine hydrochloride; 4-氟苯乙胺 盐酸盐

Database IDs

• CAS Number: 459-19-8
• EC Number: 207-285-2
• MDL Number: MFCD00008190
• PubChem SID: 162244173; 24850867
• PubChem CID: 197725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4797142
• LogD (pH = 7.4): -0.7778103
• Log P: 1.5303774
• Molar Refractivity: 39.5028 cm^3
• Polarizability: 15.106853 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-206 °C(lit.)

Safety Information

• RTECS: SH6978000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH2CH2NH2 · HCl

DETAILS

Sigma Aldrich - 180394

Packaging
5 g in glass bottle