| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 28th, 2008 | 11 | No |
Popular Name: Benzalacetone Benzalacetone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 122-57-6 , 1896-62-4 , [122-57-6] , [1896-62-4]
"trans-4-Phenyl-3-buten-2-one, 99%"
eta 4 (4-Phenyl-but-3-en-2-one) Iron (0) tricarbonyl
| 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) | 2.21 | 6.29 | -6.25 | 0 | 1 | 0 | 17 | 146.189 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 260 - 262 | Acros Organics |
| BP | 260-262° | Oakwood Chemical |
| BP [°C] | 261 | Acros Organics |
| Boiling_Point | 261? | Alfa-Aesar |
| Boiling_Point | 261° | Alfa-Aesar |
| Melting_Point | 38-42? | Alfa-Aesar |
| Melting_Point | 38-42° | Alfa-Aesar |
| Mp [°C] | 38.5 | Acros Organics |
| Mp [°C] | 38.5 - 41 | Acros Organics |
| MP | 39 - 42 | Enamine Building Blocks |
| MP | 39-42° | Oakwood Chemical |
| MP | 39...42 | Enamine Building Blocks |
| MP | 40 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H317: May cause an allergic skin reaction | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H315: Causes skin irritation; H317: May cause an allergic skin reaction; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P342 + P311: If experiencing respiratory symptoms: Call a POISON CENTE | Acros Organics |
| UniProt Database Links | PKS4_RUBID | ChEBI |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin.; R42/43: May cause sensitisation by inhalation and skin contact. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S24: Avoid contact with skin.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or if you feel un | Acros Organics |
| S phrase | S24: Avoid contact with skin. | Acros Organics |
| S phrase | S24: Avoid contact with skin.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice i | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
