2-fluoro-5-methylaniline

• ChemBase ID: 14970
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: c1(ccc(c(c1)N)F)C
• Canonical SMILES: Cc1ccc(c(c1)N)F
• InChI: InChI=1S/C7H8FN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
• InChIKey: QZUXMXZNVAJNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methylaniline
• IUPAC Traditional name: 2-fluoro-5-methylaniline
• Synonyms: 2-Fluoro-5-methylaniline; 2-Fluoro-5-methylaniline; 3-Amino-4-fluorotoluene; 3-Amino-4-fluorotoluene; 6-Fluoro-m-toluidine; 6-氟间甲苯胺; 2-氟-5-甲基苯胺

Database IDs

• CAS Number: 452-84-6
• EC Number: 000-000-0
• MDL Number: MFCD00007654
• Beilstein Number: 2715995
• PubChem SID: 160978277; 24846540
• PubChem CID: 262970

CALCULATED PROPERTIES

• Acid pKa: 19.402845
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7997745
• LogD (pH = 7.4): 1.8004347
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.891973 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 61°C
• Boiling Point: 80-86 °C/11 mmHg(lit.); 80-86°C/11mm; 80-86°C/11mm
• Flash Point: 179.6 °F; 81°C; 81°C(177°F); 82 °C
• Density: 1.109; 1.109 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; IRRITANT, TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H373-H227; H315-H319-H335
• GHS Precautionary statements: P210-P260-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: FC6H3(CH3)NH2

DETAILS

Sigma Aldrich - 101354

Packaging
25 mL in glass bottle