| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 10 | Yes |
Popular Name: 4-Fluorobenzoic acid 4-Fluorobenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 285977-82-4 , 456-22-4 , 499-90-1 , [456-22-4]
4-Fluorobenzoate; 4-Fluorobenzoic acid; 456-22-4; C02371
4-fluorobenzoate; p-fluorobenzoic acid
4-Fluorobenzoic Acid [456-22-4]
4-FLUOROBENZOIC ACID-α-13C-2,3,5,6-D4
4-Fluorobenzoic acid; p-fluorobenzoic acid; para-fluorobenzoic acid
| 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) | 2.01 | 1.52 | -44.51 | 0 | 2 | -1 | 40 | 139.105 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 182 - 184 | Enamine Building Blocks |
| MP | 182-184° | Matrix Scientific |
| MP | 182-187° | Matrix Scientific |
| MP | 182...184 | Enamine Building Blocks |
| Melting_Point | 183-187? | Alfa-Aesar |
| Melting_Point | 183-187° | Alfa-Aesar |
| Mp [°C] | 184 - 187 | Acros Organics |
| MP | 186 | TCI |
| mp | 271 - 273 | MolMall (formerly Molecular Diversity Preservation International) |
| UniProt Database Links | 3HBCL_THAAR; 4HBCL_RHOPA; CBCL1_ARTSP; CBCL2_ARTSP; GH312_ARATH | ChEBI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Fluorochem |
| Purity | 98% | Matrix Scientific |
| Purity | 99% | Fluorochem |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| Warnings | IRRITANT | 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; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Patent Database Links | US2003077595; US2008009613; WO2005023762 | ChEBI |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 7390 | 0.72 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 3340 | 0.77 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 7390 | 0.72 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 3340 | 0.77 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.