(2,4-difluoro-3-methylphenyl)methanamine

• ChemBase ID: 180284
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: c1(c(c(ccc1F)CN)F)C
• Canonical SMILES: NCc1ccc(c(c1F)C)F
• InChI: InChI=1S/C8H9F2N/c1-5-7(9)3-2-6(4-11)8(5)10/h2-3H,4,11H2,1H3
• InChIKey: LPMVSOQQHWTDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-difluoro-3-methylphenyl)methanamine
• IUPAC Traditional name: (2,4-difluoro-3-methylphenyl)methanamine
• Synonyms: 2,4-Difluoro-3-methylbenzylamine; 2,4-Difluoro-3-methylbenzylamine; 2,4-二氟-3-甲基苄胺

Database IDs

• CAS Number: 847502-90-3
• MDL Number: MFCD08275293
• PubChem SID: 164236194
• PubChem CID: 11469203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0126146
• LogD (pH = 7.4): 0.28505653
• Log P: 1.8978395
• Molar Refractivity: 40.0054 cm^3
• Polarizability: 14.8262415 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42/1mm
• Refractive Index: 1.4950

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: 98%