[3-chloro-4-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 296739
• Molecular Formular: C8H7ClF3NO
• Molecular Mass: 225.5954896
• Monoisotopic Mass: 225.01682619
• SMILES: c1cc(c(cc1CN)Cl)OC(F)(F)F
• Canonical SMILES: NCc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2
• InChIKey: OVFDZNSGNUXERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-chloro-4-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 3-Chloro-4-(trifluoromethoxy)benzylamine, JRD; 3-氯-4-(三氟甲氧基)苄胺, JRD

Database IDs

• MDL Number: MFCD06212980
• PubChem SID: 180682270
• PubChem CID: 53414455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16247411
• LogD (pH = 7.4): 1.2128271
• Log P: 3.1341705
• Molar Refractivity: 42.4065 cm^3
• Polarizability: 17.58859 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• 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: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%