| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 8 | Yes |
Popular Name: 4-Fluorotoluene 4-Fluorotoluene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 352-32-9 , [352-32-9]
(4-Fluorophenylthio)Acetic Acid [332-51-4]
(4-Fluorophenylthio)Acetonitrile [18527-21-4]
(S)-1-(4-Fluorophenyl)Ethylamine [66399-30-2]
1-(2-Fluorophenyl)Ethanol [455-26-1]
1H,1H-Nonafluoropentyl p-Toluenesulfonate ; (1H,1H-Perfluoropentyl tosylate)
2-(4-Fluorophenyl)Malonaldehyde
3-(4-Fluorophenoxy)Propionic Acid [1579-78-8]
3-(4-Fluorophenyl)Propionic Acid [459-31-4]
4-(Trifluoromethoxy)Fluorobenzene [352-67-0]
4-(Trifluoromethyl)Benzyl Alcohol [349-95-1]
4-(Trifluoromethyl)Benzyl Bromide [402-49-3]
4-(Trifluoromethyl)Benzyl Chloride [939-99-1]
4-(Trifluoromethyl)Benzylamine [3300-51-4]
4-Fluopheny Acetic Acid [405-50-5]
4-Fluorobenzal Chloride [456-19-9]; (1-Dichloromethyl-4-fluorobenzene)
4-Fluorobenzenesulfonyl chloride [349-88-2]
4-Fluorobenzotrichloride [402-42-6]
4-Fluorobenzotrifluoride [402-44-8]; (a,a,a-4-tetrafluorotoluene)
4-Fluorobenzyl Alcohol [459-56-3]
4-Fluorobenzyl Bromide [459-46-1]
4-Fluorobenzyl Chloride [352-11-4]
4-Fluorobenzyl Isothiocyanate [2740-88-7]
4-Fluorobenzyl Thiol [15894-04-9]; (4-Fluorobenzyl mercaptan)
4-Fluorobenzylamine [140-75-0]
4-Fluoropentylbenzene [28593-14-8]
4-Fluorophenethyl Alcohol [7589-27-7]
4-Fluorophenetole [459-26-7]; (1-Ethoxy-4-fluorobenzene)
4-Fluorophenoxy Acetic Acid Hydrazide [1737-62-8]
4-Fluorophenoxy Acetic Acid [405-79-8]
4-Fluorophenyl Hydrazine Hydrochloride [823-85-8]
4-Fluorophenylacetonitrile [459-22-3]; (4-Fluorobenzyl cyanide)
4-Fluorophenylacetyl Chloride [459-04-1]
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.55 | 5.22 | -2.7 | 0 | 0 | 0 | 0 | 110.131 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 2.089 | Bitter DB |
| Mp [°C] | 56 | Acros Organics |
| MP | 56 - -54 | Enamine Building Blocks |
| MP | 56 - -56 | Enamine Building Blocks |
| Melting_Point | 56? | Alfa-Aesar |
| MP | 56° | Matrix Scientific |
| MP | 57 - -56 | Enamine Building Blocks |
| MP | 58 - -56 | Enamine Building Blocks |
| MP | 58...-56 | Enamine Building Blocks |
| Boiling_Point | 115-116? | Alfa-Aesar |
| Boiling_Point | 115-116° | Alfa-Aesar |
| BP [°C] | 116 | Acros Organics |
| BP | 116° | Matrix Scientific |
| M.P | 250oC | Indofine |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Matrix Scientific |
| Hazard | F: Highly flammable | Acros Organics |
| Hazard | F: Highly flammable; XI: Irritant | Acros Organics |
| Warnings | Flammable | Matrix Scientific |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H225: Highly flammable liquid and vapor | Acros Organics |
| Warnings | IRRITANT, FLAMMABLE | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P240: Ground/Bond container and receiving equipment | Acros Organics |
| R phrase | R11: Highly flammable. | Acros Organics |
| R phrase | R11: Highly flammable.; R37: Irritating to respiratory system. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking. | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 10 | 1.40 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 9.54992586 | 1.40 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 4900 | 0.93 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin |
No pre-computed analogs available. Try a structural similarity search.