3-fluoro-4-methylaniline

• ChemBase ID: 7511
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: c1c(c(cc(c1)N)F)C
• Canonical SMILES: Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C7H8FN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
• InChIKey: MGRHBBRSAFPBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylaniline
• IUPAC Traditional name: 3-fluoro-4-methylaniline
• Synonyms: 3-Fluoro-p-toluidine; 3-Fluoro-4-methylaniline; 2-FLUORO-4-AMINOTOLUENE; 3-Fluoro-4-methylaniline; 4-Amino-2-fluorotoluene; 3-Fluoro-4-methylaniline 98%; 3-氟对甲苯胺; 4-氨基-2-氟甲苯; 3-氟-4-甲基苯胺

Database IDs

• CAS Number: 452-77-7
• EC Number: 207-212-4
• MDL Number: MFCD00007762
• Beilstein Number: 2715987
• PubChem SID: 24853346; 160970818
• PubChem CID: 9957

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7920455
• LogD (pH = 7.4): 1.8003365
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.891624 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(lit.); 30-32°C; 30-35°C; 30-35°C
• Boiling Point: 93°C/12mm; 93°C/12mm
• Flash Point: 192.2 °F; 88°C; 88°C(190°F); 89 °C
• Density: 1.093; 1.093 g/mL at 25 °C(lit.)
• Refractive Index: 1.5390; 1.5400; n20/D 1.54(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Irritant/Light Sensitive/Keep Cold
• RTECS: XU6825000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2811; UN1759
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-34; 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H312-H315-H319-H332-H335; H314-H373-H302-H312-H332
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: FC6H3(CH3)NH2

DETAILS

MP Biomedicals - 05210845

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222666

Packaging
5, 25 g in glass bottle