| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 11 | Yes |
Popular Name: Benzoylacetonitrile Benzoylacetonitrile
Find On: PubMed — Wikipedia — Google
CAS Numbers: 614-16-4 , [614-16-4]
| 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) | 0.92 | 5.43 | -14.38 | 0 | 2 | 0 | 41 | 145.161 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 159-160?/10mm | Alfa-Aesar |
| BP | 159-160°/10mm | Matrix Scientific |
| BP [°C] | 160 (p=10 torr) | Acros Organics |
| BP | 160 / 10 | TCI |
| Mp [°C] | 78 - 82 | Acros Organics |
| Melting_Point | 79-83? | Alfa-Aesar |
| Melting_Point | 79-83° | Alfa-Aesar |
| MP | 81 | TCI |
| mp | 82 - 83 | MolMall (formerly Molecular Diversity Preservation International) |
| MP | 82-83° | Matrix Scientific |
| MP | 82...83 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Matrix Scientific |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H315: Causes skin irritation; H312: Harmful in contact with skin; H332: Harmful if inhaled; H335: May cause respiratory irritation; H319: Causes serious eye 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 | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; 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.