2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride

• ChemBase ID: 139665
• Molecular Formular: C9H10Cl2F3NO
• Molecular Mass: 276.0830096
• Monoisotopic Mass: 275.00915397
• SMILES: Cc1c(ccnc1CCl)OCC(F)(F)F.Cl
• Canonical SMILES: ClCc1nccc(c1C)OCC(F)(F)F.Cl
• InChI: InChI=1S/C9H9ClF3NO.ClH/c1-6-7(4-10)14-3-2-8(6)15-5-9(11,12)13;/h2-3H,4-5H2,1H3;1H
• InChIKey: CMZBQUWICURDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride
• Synonyms: 2-Chloromethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride; 2-Chloromethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine, Hydrochloride; 2-(Chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride; 2-Chloromethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride; 2-(氯甲基)-3-甲基-4-(2,2,2-三氟乙氧基)吡啶盐酸盐 盐酸盐; 2-氯甲基-3-甲基-4-(2,2,2-三氟乙氧基)吡啶 盐酸盐

Database IDs

• CAS Number: 127337-60-4
• MDL Number: MFCD00800224
• PubChem SID: 24882417; 162233913
• PubChem CID: 16217647

CALCULATED PROPERTIES

• Acid pKa: 19.85847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1927147
• LogD (pH = 7.4): 2.720443
• Log P: 2.7351336
• Molar Refractivity: 50.2003 cm^3
• Polarizability: 18.741333 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 204-207°C; 208-212°C; 208-214 °C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41-43
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H317-H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H9ClF3NO · HCl

DETAILS

Sigma Aldrich - 631388

Packaging
5 g in glass bottle