| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 11 | Yes |
Popular Name: Piperonylonitrile Piperonylonitrile
Find On: PubMed — Wikipedia — Google
CAS Numbers: 4421-09-4 , 4421/9/4 , 9/4/4421 12:00:00 AM
1,3-Benzodioxole-5-carbonitrile
1,3-Benzodioxole-5-carbonitrile (Piperonitrile)
3,4-(Methylenedioxy)benzonitrile
| 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) | 1.58 | 3.56 | -6.46 | 0 | 3 | 0 | 42 | 147.133 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 90 - 95 | Acros Organics |
| Melting_Point | 92-94? | Alfa-Aesar |
| Melting_Point | 92-94° | Alfa-Aesar |
| mp | 94 | MolMall (formerly Molecular Diversity Preservation International) |
| Purity | 97% | Fluorochem |
| H phrase | H312: Harmful in contact with skin | Acros Organics |
| H phrase | H312: Harmful in contact with skin; H332: Harmful if inhaled | Acros Organics |
| 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing | Acros Organics |
| R phrase | R20/21: Harmful by inhalation and in contact with skin. | Acros Organics |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray. | Acros Organics |
| PUBCHEM_PATENT_ID | US5962490 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
