| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2005 | 8 | Yes |
Popular Name: 4-bromo-1h-pyrazole-3-carbonitrile 4-bromo-1h-pyrazole-3-carbonitrile
Find On: PubMed — Wikipedia — Google
CAS Numbers: 288246-16-2 , [288246-16-2]
4-Bromo-1H-pyrazole-5-carbonitrile
4-Bromo-2H-pyrazole-3-carbonitrile
| 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) | 1.05 | 2 | -8.31 | 1 | 3 | 0 | 52 | 171.985 | 0 | ↓ |
| Ref Reference (pH 7) | 1.05 | 1.85 | -4.09 | 1 | 3 | 0 | 52 | 171.985 | 0 | ↓ |
| Hi High (pH 8-9.5) | 1.05 | 1.83 | -26.78 | 0 | 3 | -1 | 51 | 170.977 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 152-153° | Matrix Scientific |
| Mp [°C] | 160 | Acros Organics |
| Purity | 98% | Matrix Scientific |
| Purity | 99% | Matrix Scientific |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H332: Harmful if inhaled; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H319: Causes serious eye irritation; H315: Causes skin irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| 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; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | 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 |
| 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. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.