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

• ChemBase ID: 93133
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C8H9F2N/c1-5-2-3-6(4-11)8(10)7(5)9/h2-3H,4,11H2,1H3
• InChIKey: BHMZMUKPFBBPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261763-41-1
• EC Number: None
• MDL Number: MFCD01631409
• PubChem SID: 162079818
• PubChem CID: 2774147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.98728085
• LogD (pH = 7.4): 0.37429306
• Log P: 1.8978395
• Molar Refractivity: 40.0054 cm^3
• Polarizability: 14.822787 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42°C/1mm
• Refractive Index: 1.4970

Safety Information

• Storage Warning: Air Sensitive; Corrosive
• 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
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%