(4-fluorophenyl)methanamine

• ChemBase ID: 2940
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: NCc1ccc(F)cc1
• Canonical SMILES: NCc1ccc(cc1)F
• InChI: InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
• InChIKey: IIFVWLUQBAIPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorophenyl)methanamine
• IUPAC Traditional name: 4-fluorobenzylamine; @4-fluorobenzylamine
• Synonyms: 4-Fluorobenzylamine; 4-Fluorobenzenemethanamine; (4-Fluorophenyl)methanamine; 1-(4-Fluorophenyl)methanamine; NSC 158269; [(4-Fluorophenyl)methyl]amine; p-Fluorobenzylamine; p-Fluorobenzyl amine; 4-Fluorobenzylamine; p-FLUOROBENZYLAMINE; 4-Fluorobenzylamine 98%; 对氟苄胺; 4-氟苄胺

Database IDs

• CAS Number: 140-75-0
• EC Number: 205-430-4
• MDL Number: MFCD00008120
• Beilstein Number: 636501
• PubChem SID: 160966387; 24849984; 46509155
• PubChem CID: 67326; 448749

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7401663
• LogD (pH = 7.4): -0.75572205
• Log P: 1.2417161
• Molar Refractivity: 34.7478 cm^3
• Polarizability: 13.340725 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.57
• LOG S: -2.94
• Solubility (Water): 1.84e-01 g/l

PROPERTIES

Physical Property

• Boiling Point: 182-183°C; 182-183°C; 183 °C(lit.); 183°C
• Flash Point: 150.8 °F; 66 °C; 66°C; 66°C(150°F)
• Density: 1.09 g/ml; 1.095; 1.095 g/mL at 25 °C(lit.)
• Refractive Index: 1.512; 1.5130; n20/D 1.512(lit.); n20/D 1.513

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive; AIR SENSITIVE, CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; R:34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-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 2735 8/PG 2

Pharmacology Properties

• Gene Information: human ... AOC3(8639)mouse ... Aoc3(11754)

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: FC6H4CH2NH2

DETAILS

MP Biomedicals - 02158096

1 ml = approx. 1.09 g

MP Biomedicals - 05215209

MP Biomedicals Rare Chemical collection

DrugBank - DB03243

Drug information: experimental

Sigma Aldrich - 162493

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - F588510

A benzylamine derivative as a potassium channel blocking agent.

REFERENCES

• Banchelli, G., et al.: Pharmacol. Res., 41, 151 (2000)
• Ghelardini, C., et al.: Eur. J. Pharmacol., 329, 1 (2000)
• Schechter, L., et al.: J. Pharmacol. Exp. Ther., 282, 262 (2000)
• Knoll, J., et al.: Pharmacol. Toxicol., 82, 57 (2000)
• Meszaros, Z., et al