| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 29th, 2005 | 8 | No |
Popular Name: 3-Nitro-1H-pyrazole 3-Nitro-1H-pyrazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 13534-98-0 , 26621-44-3 , [26621-44-3]
| 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) | -0.01 | 3.03 | -13.49 | 0 | 5 | 0 | 71 | 113.076 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.40 | 2.51 | -31.06 | 0 | 5 | -1 | 73 | 112.068 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.40 | 2.52 | -30.93 | 0 | 5 | -1 | 73 | 112.068 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.40 | 2.66 | -5.41 | 1 | 5 | 0 | 75 | 113.076 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.40 | 2.69 | -11.14 | 1 | 5 | 0 | 75 | 113.076 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 173 - 175 | Acros Organics |
| MP | 174 - 176 | Enamine Building Blocks |
| MP | 174...176 | Enamine Building Blocks |
| MP | 175-179° | Oakwood Chemical |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Purity | 99% | Fluorochem |
| PUBCHEM_PATENT_ID | EP0230975A2; EP0476659A1; US4833069; US5235058 | IBM Patent Data |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H312: Harmful in contact with skin; H332: Harmful if inhaled | 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; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
