4-fluoro-2-methylaniline

• ChemBase ID: 7210
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: c1c(cc(c(c1)N)C)F
• Canonical SMILES: Fc1ccc(c(c1)C)N
• InChI: InChI=1S/C7H8FN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
• InChIKey: KMHLGVTVACLEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylaniline
• IUPAC Traditional name: 4-fluoro-2-methylaniline
• Synonyms: 2-Amino-5-fluorotoluene; 4-Fluoro-2-methylaniline 97%; 4-Fluoro-2-methylaniline; 4-Fluoro-o-toluidine; 4-Fluoro-2-methylaniline; 2-氨基-5-氟甲苯; 4-氟邻甲苯胺; 4-氟-2-甲基苯胺

Database IDs

• CAS Number: 452-71-1; 452-71-1
• EC Number: 207-208-2
• MDL Number: MFCD00007832
• Beilstein Number: 1931798
• PubChem SID: 160970517; 24851373
• PubChem CID: 67982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7930099
• LogD (pH = 7.4): 1.8003488
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.891105 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C/16 mmHg(lit.); 90-92°C/16mm; 90-92°C/16mm
• Flash Point: 190.4 °F; 87°C; 87°C(188°F); 88 °C
• Density: 1.124; 1.126; 1.126 g/mL at 25 °C(lit.)
• Refractive Index: 1.537; 1.5370; n20/D 1.537(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT, TOXIC
• RTECS: CY0500000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 20/21/22-36/37/38
• Safety Statements: 26-28-36/37; 26-36/37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H373-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: FC6H3(CH3)NH2

DETAILS

Sigma Aldrich - 189243

Packaging
5, 25 g in glass bottle