| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 8 | Yes |
Popular Name: 1,4-Dichlorobenzene 1,4-Dichlorobenzene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 106-46-7 , [106-46-7] , [3855-82-1]
1,4-Dichlorobenzene (1mg/ml in Methanol) [for Water Analysis]
1,4-Dichlorobenzene; 106-46-7; C07092; p-Dichlorobenzene
PARA; PDCB; Paradichlorbenzol; p-Dichlorbenzol; p-chlorophenyl chloride; paradichlorobenzene
| 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) | 3.29 | 0.91 | -1.48 | 0 | 0 | 0 | 0 | 147.004 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 173-174? | Alfa-Aesar |
| Boiling_Point | 173-174° | Alfa-Aesar |
| BP [°C] | 174 | Acros Organics |
| UniProt Database Links | 4HPT_ARATH; AAM_RHOER; AGAL_ORYSJ; COMT1_CLABR; COQ2_AEDAE; COQ2_BOVIN; COQ2_CAEEL; COQ2_DICDI; COQ2_DROME; COQ2_DROPS; COQ2_HUMAN; COQ2_MOUSE; COQ2_RAT; COQ2_SCHPO; COQ2_YEAST; CP53_ASPNG; CVMT1_OCIBA; EOMT1_OCIBA; FCDH_PSESP; GP5D_CHLMU; GP5D_CHLPS; GP5 | ChEBI |
| Mp [°C] | 52 - 56 | Acros Organics |
| Melting_Point | 52-56? | Alfa-Aesar |
| Melting_Point | 52-56° | Alfa-Aesar |
| MP | 54 - 56 | Enamine Building Blocks |
| MP | 54...56 | Enamine Building Blocks |
| MP | 55 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Patent Database Links | EP0792876; EP0916675; EP0989125; EP1113012; EP1219613; EP1283202; EP1375468; EP1847538; EP1942110; US2005192346; US2007203195; WO2005010028; WO2005019179; WO2005087692; WO2005121115; WO2006003651; WO2006034451; WO2006074264 | ChEBI |
| H phrase | H410: Very toxic to aquatic life with long lasting effects | Acros Organics |
| H phrase | H410: Very toxic to aquatic life with long lasting effects; H319: Causes serious eye irritation; H351: Suspected of causing cancer | Acros Organics |
| Therapy | insecticide | SMDC MicroSource |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P273: Avoid release to the environment; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Con | Acros Organics |
| R phrase | R36: Irritating to eyes. | Acros Organics |
| R phrase | R36: Irritating to eyes.; R40: Limited evidence of a carcinogenic effect.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| S phrase | S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| S phrase | S36/37: Wear suitable protective clothing and gloves.; S46: If swallowed, seek medical advice immediately and show this container or label.; S60: This material and its container must be disposed of as hazardous waste.; S61: Avoid release to the environmen | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Hazard | XN: Harmful; 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 | 1000 | 1.05 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A5_MOUSE | P20852 | Cytochrome P450 2A5, Mouse | 1000 | 1.05 | ADME/T ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.