4-fluoroaniline

• ChemBase ID: 8753
• Molecular Formular: C6H6FN
• Molecular Mass: 111.1169432
• Monoisotopic Mass: 111.04842742
• SMILES: Fc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)F
• InChI: InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
• InChIKey: KRZCOLNOCZKSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoroaniline
• IUPAC Traditional name: 4-fluoroaniline
• Synonyms: 4-Fluoroaniline; 4-Fluoroaniline; 4-FLUOROANILINE HYDROCHLORIDE; 4-Fluorobenzenamine; 4-Fluorophenylamine; NSC 579; p-Fluoroaniline; p-Fluorophenylamine; 4-Fluoroaniline 99%; 1-Amino-4-fluorobenzene; 4-Fluoroaniline; p-FLUOROANILINE; 对氟苯胺; 4-氟苯胺

Database IDs

• CAS Number: 371-40-4
• EC Number: 206-735-5
• MDL Number: MFCD00007829
• Beilstein Number: 742030
• Merck Index: 144169
• PubChem SID: 24894858; 24870230; 160972060
• PubChem CID: 9731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2784358
• LogD (pH = 7.4): 1.2869127
• Log P: 1.2870218
• Molar Refractivity: 30.9748 cm^3
• Polarizability: 11.131649 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2°C
• Boiling Point: 186-187°C; 186-187°C; 187 °C/767 mmHg(lit.)
• Flash Point: 165.2 °F; 73°C; 73°C(163°F); 74 °C
• Density: 1.158; 1.173; 1.173 g/mL at 25 °C(lit.)
• Refractive Index: 1.54; 1.5400; n20/D 1.539(lit.); n20/D 1.540

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Corrosive/Harmful/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• RTECS: BY1575000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2941; UN2941
• German water hazard class: 1; 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-34; 22-34
• Safety Statements: 26-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H331-H302-H312-H314-H318-H373-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2941 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 98%; 99%; TECH
• Grade: technical
• Linear Formula: FC6H4NH2

DETAILS

MP Biomedicals - 05215878

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05222808

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3410

Intermediate for the production of Flumazenil.

Sigma Aldrich - F3800

Packaging
25, 100, 500 g in glass bottle

Toronto Research Chemicals - F587650

4-Fluoroaniline is a degradation product of Ezetimibe (E975000). 4-Fluoroaniline is used as an analytical reagent in the enzymic detection of glucose.

REFERENCES

• El-Moghazy, S.M. et al.: J. Chin. Chem. Soc., 56, 360 (2009)
• Gorski, L. et al.: Anal. Bional. Chem., 389, 533 (2009)