| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 13 | Yes |
Popular Name: 4-Acetoxybenzoic acid 4-Acetoxybenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 2345-34-8 , [2345-34-8]
4-Acetoxy benzoic acid; bmse010135
4-Acetoxybenzoic Acid [2345-34-8]
| 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) | 1.40 | 5.35 | -51.52 | 0 | 4 | -1 | 66 | 179.151 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 187-189o C | Indofine |
| Mp [°C] | 189 - 194 | Acros Organics |
| MP | 190-194 °C(lit.) | Indofine |
| MP | 191-194° | Matrix Scientific |
| MP | 192 - 194 | Enamine Building Blocks |
| Melting_Point | 192-195? | Alfa-Aesar |
| Melting_Point | 192-195° | Alfa-Aesar |
| MP | 192...194 | Enamine Building Blocks |
| MP | 193 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed | 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful 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.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| SOLUBILITY | Soluble in DMF | Indofine |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.