(2,3,6-trifluorophenyl)methanamine

• ChemBase ID: 8177
• Molecular Formular: C7H6F3N
• Molecular Mass: 161.1244496
• Monoisotopic Mass: 161.04523386
• SMILES: c1cc(c(c(c1F)CN)F)F
• Canonical SMILES: NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2
• InChIKey: ITWONDJIBWNPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,6-trifluorophenyl)methanamine
• IUPAC Traditional name: (2,3,6-trifluorophenyl)methanamine
• Synonyms: 2,3,6-Trifluorobenzylamine; 2,3,6-Trifluorobenzyl amine; 2,3,6-Trifluorobenzylamine 98%; 2,3,6-Trifluorobenzylamine; 2,3,6-三氟苄胺

Database IDs

• CAS Number: 230295-09-7
• EC Number: None
• MDL Number: MFCD00236315
• PubChem SID: 160971484
• PubChem CID: 2777043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1533347
• LogD (pH = 7.4): 0.4586456
• Log P: 1.5271201
• Molar Refractivity: 35.1806 cm^3
• Polarizability: 12.908449 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 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%