4-fluoro-N-methylaniline

• ChemBase ID: 28828
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: c1(NC)ccc(F)cc1
• Canonical SMILES: CNc1ccc(cc1)F
• InChI: InChI=1S/C7H8FN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: VLWRKVBQUANIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-methylaniline
• IUPAC Traditional name: 4-fluoro-N-methylaniline
• Synonyms: 4-fluoro-N-methylaniline; N-(4-Fluorophenyl)-N-methylamine; 4-Fluoro-N-methylaniline; 4-氟-N-甲基苯胺

Database IDs

• CAS Number: 459-59-6
• EC Number: 207-294-1
• MDL Number: MFCD00017942
• PubChem SID: 24853365; 160992135
• PubChem CID: 68024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5156429
• LogD (pH = 7.4): 1.5877246
• Log P: 1.5887259
• Molar Refractivity: 36.4682 cm^3
• Polarizability: 12.965328 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79 °C/11 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.040 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5320(lit.)
• Hydrophobicity(logP): 2.086

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41-43-52/53
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H4NHCH3

DETAILS

Sigma Aldrich - 223069

Packaging
1, 5 g in glass bottle