[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride

• ChemBase ID: 53418
• Molecular Formular: C7H7Cl2F3N2
• Molecular Mass: 247.0450896
• Monoisotopic Mass: 245.99383825
• SMILES: C(c1cc(c(nc1)CN)Cl)(F)(F)F.Cl
• Canonical SMILES: NCc1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C7H6ClF3N2.ClH/c8-5-1-4(7(9,10)11)3-13-6(5)2-12;/h1,3H,2,12H2;1H
• InChIKey: DIEGHTBYTFRSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride
• Synonyms: [3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-methanamine hydrochloride; [3-Chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine hydrochloride; 2-(Aminomethyl)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride 97%; [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride; [3-chloro-5-(trifluoromethyl)-2-pyridyl]methylamine hydrochloride

Database IDs

• CAS Number: 175277-74-4; 326476-49-7
• MDL Number: MFCD00210134
• PubChem SID: 162058181
• PubChem CID: 11499744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1273483
• LogD (pH = 7.4): 0.5356044
• Log P: 1.4447069
• Molar Refractivity: 42.6308 cm^3
• Polarizability: 16.019657 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-229°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%; 97%