| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 12 | Yes |
Popular Name: 2-methyl-3-phenylpropanoic acid 2-methyl-3-phenylpropanoic acid
Find On: PubMed — Wikipedia — Google
CAS Number: 1009-67-2
| 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) | 2.11 | 1.41 | -46.68 | 0 | 2 | -1 | 40 | 163.196 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 167 - 168 (p=23 torr) | Acros Organics |
| mp | 37 - 37.5 | MolMall (formerly Molecular Diversity Preservation International) |
| Mp [°C] | 37 - 41 | Acros Organics |
| MP | 39 - 41 | Enamine Building Blocks |
| MP | 39...41 | Enamine Building Blocks |
| ALOGPS_SOLUBILITY | 8.63e-01 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| PUBCHEM_PATENT_ID | EP0835248A1; EP0971904A1; EP0998468A1; WO1999005130A1; WO2000023413A1; WO2000026194A1 | IBM Patent Data |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin 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; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | 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 |
| Hazard | XI: Irritant | Acros Organics |
