[2,6-dichloro-3-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 296655
• Molecular Formular: C8H6Cl2F3N
• Molecular Mass: 244.0411496
• Monoisotopic Mass: 242.98293922
• SMILES: c1cc(c(c(c1C(F)(F)F)Cl)CN)Cl
• Canonical SMILES: NCc1c(Cl)ccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6Cl2F3N/c9-6-2-1-5(8(11,12)13)7(10)4(6)3-14/h1-2H,3,14H2
• InChIKey: NDXOPDUEXPJASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,6-dichloro-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [2,6-dichloro-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: 2,6-Dichloro-3-(trifluoromethyl)benzylamine, JRD; 2,6-二氯-3-(三氟甲基)苄胺, JRD

Database IDs

• MDL Number: MFCD11519352
• PubChem SID: 180682186
• PubChem CID: 57365252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3288302
• LogD (pH = 7.4): 1.749022
• Log P: 3.184952
• Molar Refractivity: 50.1147 cm^3
• Polarizability: 18.79411 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%