2-fluoro-6-methylaniline

• ChemBase ID: 67636
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: Nc1c(cccc1C)F
• Canonical SMILES: Nc1c(C)cccc1F
• InChI: InChI=1S/C7H8FN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3
• InChIKey: CMVJYZNBMRJICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methylaniline
• IUPAC Traditional name: 2-fluoro-6-methylaniline
• Synonyms: 2-Fluoro-6-methylaniline; 2-Fluoro-6-methylaniline; 2-Amino-3-fluorotoluene; 6-Fluoro-o-toluidine; 2-氟-6-甲基苯胺

Database IDs

• CAS Number: 443-89-0
• MDL Number: MFCD06658252
• PubChem SID: 162033371
• PubChem CID: 14155411

CALCULATED PROPERTIES

• Acid pKa: 19.328905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8001177
• LogD (pH = 7.4): 1.8004391
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.892341 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-89°C/13mm
• Flash Point: 168.8 °F; 76 °C; 76°C(169°F); 77°C
• Density: 1.082; 1.082 g/mL at 25 °C
• Refractive Index: 1.5360; n20/D 1.536
• Hydrophobicity(logP): 1.707

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 23-26-36/37/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318-H227; H302-H315-H318-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8FN

DETAILS

Sigma Aldrich - 686700

Packaging
1 g in glass bottle