[5-methyl-2-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 296821
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: Cc1ccc(c(c1)CN)C(F)(F)F
• Canonical SMILES: NCc1cc(C)ccc1C(F)(F)F
• InChI: InChI=1S/C9H10F3N/c1-6-2-3-8(9(10,11)12)7(4-6)5-13/h2-4H,5,13H2,1H3
• InChIKey: LDYZJNWJFZYWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-2-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [5-methyl-2-(trifluoromethyl)phenyl]methanamine
• Synonyms: 5-Methyl-2-(trifluoromethyl)benzylamine, JRD; 5-甲基-2-(三氟甲基)苄胺, JRD

Database IDs

• MDL Number: MFCD09832358
• PubChem SID: 180682352
• PubChem CID: 46737675

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46981576
• LogD (pH = 7.4): 0.6433349
• Log P: 2.4902842
• Molar Refractivity: 45.5463 cm^3
• Polarizability: 16.525373 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2

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-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%