2-(2-chloro-6-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 139884
• Molecular Formular: C8H10Cl2FN
• Molecular Mass: 210.0761032
• Monoisotopic Mass: 209.01743291
• SMILES: c1cc(c(c(c1)Cl)CCN)F.Cl
• Canonical SMILES: NCCc1c(F)cccc1Cl.Cl
• InChI: InChI=1S/C8H9ClFN.ClH/c9-7-2-1-3-8(10)6(7)4-5-11;/h1-3H,4-5,11H2;1H
• InChIKey: OYMFFGSDALCZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)ethanamine hydrochloride
• Synonyms: 2-(2-Chloro-6-fluorophenyl)ethylamine hydrochloride; 2-(2-chloro-6-fluorophenyl)ethan-1-amine hydrochloride; 2-(2-氯-6-氟苯基)乙胺 盐酸盐

Database IDs

• CAS Number: 870717-94-5
• MDL Number: MFCD08276816
• PubChem SID: 24884536; 162234131
• PubChem CID: 16218117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8608199
• LogD (pH = 7.4): 0.014630787
• Log P: 2.134422
• Molar Refractivity: 44.3076 cm^3
• Polarizability: 17.00959 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C; 187-191 °C
• Hydrophobicity(logP): 2.289

Safety Information

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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H10Cl2FN

DETAILS

Sigma Aldrich - 661678

Packaging
1 g in glass bottle