| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 11 | No |
Popular Name: 4-(Chloromethyl)benzoic acid 4-(Chloromethyl)benzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 1642-81-5 , [1642-81-5]
"4-(Chloromethyl)benzoic acid, 98%"
4-(Chloromethyl)benzoic acid, 96%
4-(Chloromethyl)benzoic acid, 98%
| 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) | 2.42 | 0.83 | -50.3 | 0 | 2 | -1 | 40 | 169.587 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 196° | Oakwood Chemical |
| Melting_Point | 199-202? | Alfa-Aesar |
| Melting_Point | 199-202° | Alfa-Aesar |
| MP | 201 - 202 | Enamine Building Blocks |
| BP | 201-203° | Oakwood Chemical |
| MP | 201...202 | Enamine Building Blocks |
| Mp [°C] | 202 | Acros Organics |
| MP | 206 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| Hazard | C: Corrosive | Acros Organics |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| H phrase | H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R34: Causes burns. | 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat | 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 | 3880 | 0.69 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 4360 | 0.68 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 3880 | 0.69 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 4360 | 0.68 | 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.