(2,3,5-trifluorophenyl)methanamine

• ChemBase ID: 8176
• Molecular Formular: C7H6F3N
• Molecular Mass: 161.1244496
• Monoisotopic Mass: 161.04523386
• SMILES: c1(cc(c(c(c1)CN)F)F)F
• Canonical SMILES: NCc1cc(F)cc(c1F)F
• InChI: InChI=1S/C7H6F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H,3,11H2
• InChIKey: VBSZVHOYRNCVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5-trifluorophenyl)methanamine
• IUPAC Traditional name: (2,3,5-trifluorophenyl)methanamine
• Synonyms: 2,3,5-Trifluorobenzyl amine; 2,3,5-Trifluorobenzylamine; 2,3,5-Trifluorobenzylamine; (2,3,5-Trifluorophenyl)methanamine; 2,3,5-三氟苄胺

Database IDs

• CAS Number: 244022-72-8
• EC Number: None
• MDL Number: MFCD00236314
• PubChem SID: 160971483
• PubChem CID: 3325139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2874129
• LogD (pH = 7.4): 0.19818233
• Log P: 1.5271201
• Molar Refractivity: 35.1806 cm^3
• Polarizability: 12.908566 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73°C/3mm; 73°C/3mm

Safety Information

• Storage Warning: Air Sensitive; 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%