3-chloro-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 16312
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(c(cc(cn1)C(F)(F)F)Cl)N
• Canonical SMILES: Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)
• InChIKey: WXNPZQIRDCDLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-Amino-3-chloro-5-(trifluoromethyl)pyridine; 3-chloro-5-(trifluoromethyl)pyridin-2-amine; 2-Amino-3-chloro-5-(trifluoromethyl)pyridine 97%; 2-Amino-3-chloro-5-(trifluoromethyl)pyridine; 2-氨基-3-氯-5-三氟甲基吡啶

Database IDs

• CAS Number: 79456-26-1; 72600-65-8
• EC Number: 401-670-0
• MDL Number: MFCD00042154
• PubChem SID: 160979619; 24862611
• PubChem CID: 607248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9921594
• LogD (pH = 7.4): 2.0028598
• Log P: 2.002998
• Molar Refractivity: 39.6935 cm^3
• Polarizability: 13.926037 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.); 88-90°C; 90-92°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClF3N2

DETAILS

Sigma Aldrich - 366080

Packaging
25 g in glass bottle