| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 12 | Yes |
Popular Name: 3-(3-chlorophenyl)-3-oxopropanenitrile 3-(3-chlorophenyl)-3-oxopropanen…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 21667-62-9 , [21667-62-9]
| 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) | 1.57 | 5.94 | -16.65 | 0 | 2 | 0 | 41 | 179.606 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 76 - 80 | Enamine Building Blocks |
| MP | 77 - 79 | Enamine Building Blocks |
| MP | 77...79 | Enamine Building Blocks |
| MP | 78 - 80 | Enamine Building Blocks |
| Mp [°C] | 78 - 81 | Acros Organics |
| Melting_Point | 78-83? | Alfa-Aesar |
| Melting_Point | 78-83° | Alfa-Aesar |
| melting_point | 82 - 84 | KeyOrganics |
| MP | 82-84° | Matrix Scientific |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | >95% | Matrix Scientific |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H312: Harmful in contact with skin; H315: Causes skin irritation; H332: Harmful if inhaled | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P302 + P352: IF ON SKIN: Wash with plenty of soap and water | Acros Organics |
| P phrase | P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; 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 |
