[difluoro(3-methylphenyl)methyl]diethylamine

• ChemBase ID: 294963
• Molecular Formular: C12H17F2N
• Molecular Mass: 213.2668864
• Monoisotopic Mass: 213.13290599
• SMILES: CCN(CC)C(c1cccc(c1)C)(F)F
• Canonical SMILES: CCN(C(c1cccc(c1)C)(F)F)CC
• InChI: InChI=1S/C12H17F2N/c1-4-15(5-2)12(13,14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
• InChIKey: SGDDSVYULWVCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [difluoro(3-methylphenyl)methyl]diethylamine
• IUPAC Traditional name: [difluoro(3-methylphenyl)methyl]diethylamine
• Synonyms: DFMBA; N-[Difluoro(3-methylphenyl)methyl]-N-ethylethylamine; N,N-Diethyl-alpha,alpha-difluoro-3-methylbenzylamine

Database IDs

• CAS Number: 500131-50-0
• MDL Number: MFCD12031321
• PubChem SID: 180680494
• PubChem CID: 11820531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9898186
• LogD (pH = 7.4): 3.9898186
• Log P: 3.9898186
• Molar Refractivity: 59.7042 cm^3
• Polarizability: 22.19946 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/3.8mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: 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: 98%