| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2005 | 11 | Yes |
Popular Name: 4-(Methylthio)benzoic acid 4-(Methylthio)benzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 013205-48-6 , 13205-48-6 , 562836-64-0
"4-(Methylthio)benzoic acid, 98%"
4-(Methylthio)benzoic acid, 97%
| 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) | 2.28 | 0.4 | -48.77 | 0 | 2 | -1 | 40 | 167.209 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 192 - 196 | Acros Organics |
| Melting_Point | 193-196? | Alfa-Aesar |
| Melting_Point | 193-196° | Alfa-Aesar |
| MP | 194 | TCI |
| MP | 194 - 196 | Enamine Building Blocks |
| MP | 194...196 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 98%min | APIChem |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye 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; 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 |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.