2-fluoro-4-methylaniline

• ChemBase ID: 7512
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: c1(F)c(N)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)F)N
• InChI: InChI=1S/C7H8FN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
• InChIKey: ZQEXBVHABAJPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methylaniline
• IUPAC Traditional name: 2-fluoro-4-methylaniline
• Synonyms: 2-Fluoro-p-toluidine; 2-Fluoro-4-methylaniline; 4-Amino-3-fluorotoluene; 2-Fluoro-4-methylaniline 99%; 2-Fluoro-4-methylaniline; 2-Fluoro-4-methyaniline; 2-氟对甲苯胺; 2-氟-4-甲基苯胺

Database IDs

• CAS Number: 452-80-2
• MDL Number: MFCD00040975
• Beilstein Number: 2637578
• PubChem SID: 24860458; 160970819
• PubChem CID: 67984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7994276
• LogD (pH = 7.4): 1.8004304
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.891472 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 58°C
• Boiling Point: 70-71 °C/7 mmHg(lit.); 70-71°C/7mm; 70-71°C/7mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.108; 1.108 g/mL at 25 °C(lit.)
• Refractive Index: 1.533; 1.5330; n20/D 1.533(lit.)
• Hydrophobicity(logP): 1.757

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• RTECS: XU6650000
• European Hazard Symbols: Toxic (T); X
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38; 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45; 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335; H311-H302-H332-H315-H319-H373-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P361-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• 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%; 98%; 99%
• Linear Formula: FC6H3(CH3)NH2

DETAILS

Sigma Aldrich - 337110

Packaging
1, 5 g in glass bottle