4-fluoro-3,5-dimethylaniline

• ChemBase ID: 169108
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: c1c(c(c(cc1N)C)F)C
• Canonical SMILES: Nc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C8H10FN/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,10H2,1-2H3
• InChIKey: IGNFILTZSIUWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3,5-dimethylaniline
• IUPAC Traditional name: 4-fluoro-3,5-dimethylaniline
• Synonyms: 4-Fluoro-3,5-dimethylbenzenamine; 4-Fluoro-3,5-xylidine; 4-Fluoro-3,5-dimethylaniline; 4-Fluoro-3,5-dimethylaniline; 4-氟-3,5二甲基苯胺, JRD

Database IDs

• CAS Number: 1840-27-3
• MDL Number: MFCD09832247
• PubChem SID: 162263240
• PubChem CID: 19103348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2782564
• LogD (pH = 7.4): 2.3133974
• Log P: 2.3138645
• Molar Refractivity: 41.0572 cm^3
• Polarizability: 14.654713 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - F591200

Used in the novel synthesis of fluoroaromatics.