4-fluoro-3-methylaniline

• ChemBase ID: 7363
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: c1c(N)cc(c(c1)F)C
• Canonical SMILES: Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C7H8FN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
• InChIKey: NYMDPDNETOLVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylaniline
• IUPAC Traditional name: 4-fluoro-3-methylaniline
• Synonyms: 4-Fluoro-3-methylaniline; 4-Fluoro-3-methylaniline; 5-Amino-2-fluorotoluene; 4-Fluoro-3-methylaniline 98%; 4-Fluoro-m-toluidine; 5-氨基-2-氟甲苯; 4-氟-3-甲基苯胺

Database IDs

• CAS Number: 452-69-7
• EC Number: 207-207-7
• MDL Number: MFCD00025294
• Beilstein Number: 2935561
• PubChem SID: 24879823; 160970670
• PubChem CID: 67981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7824711
• LogD (pH = 7.4): 1.8002121
• Log P: 1.8004432
• Molar Refractivity: 36.016 cm^3
• Polarizability: 12.892408 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 32-38°C; 34-38 °C(lit.); 35-37°C
• Boiling Point: 85-86°C/9mm; 85-86°C/9mm
• Flash Point: 104 °C; 219.2 °F; 95°C; 95°C(203°F)
• Density: 1.12; 1.120
• Refractive Index: 1.5370
• Hydrophobicity(logP): 1.837

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• 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; H315-H319-H335
• GHS Precautionary statements: P260-P305+P351+P338-P361-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 559415

Packaging
5 g in glass bottle