| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 8 | Yes |
Popular Name: 1,4-Dibromobenzene 1,4-Dibromobenzene
Find On: PubMed — Wikipedia — Google
CAS Number: 106-37-6
1,4-Dibromobenzene Zone Refined (number of passes:31)
| 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) | 3.56 | -0.32 | -1.38 | 0 | 0 | 0 | 0 | 235.906 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 219 | Acros Organics |
| Boiling_Point | 219-220? | Alfa-Aesar |
| Boiling_Point | 219-220° | Alfa-Aesar |
| BP | 219° | Oakwood Chemical |
| Mp [°C] | 86 - 89 | Acros Organics |
| Melting_Point | 86-90? | Alfa-Aesar |
| Melting_Point | 86-90° | Alfa-Aesar |
| MP | 87-89° | Oakwood Chemical |
| MP | 88 | TCI |
| MP | 88 - 90 | Enamine Building Blocks |
| MP | 88...90 | Enamine Building Blocks |
| MP | 89 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Patent Database Links | EP1736466 | ChEBI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H411: Toxic to aquatic life with long lasting effects; H315: Causes skin irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; 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: | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | 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.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
| Hazard | XI: Irritant; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A5-2-E | Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2200 | 0.99 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A5_MOUSE | P20852 | Cytochrome P450 2A5, Mouse | 2197.85987 | 0.99 | ADME/T ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.