| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 8th, 2008 | 9 | No |
Popular Name: 4-Methoxybenzenethiol 4-Methoxybenzenethiol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 696-63-9 , [696-63-9]
| 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) | 2.22 | 3.96 | -2.82 | 0 | 1 | 0 | 9 | 140.207 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 100-103?/13mm | Alfa-Aesar |
| BP | 100-103°/13mm | Matrix Scientific |
| MP | 205 - 215 | Enamine Building Blocks |
| MP | 205...215 | Enamine Building Blocks |
| BP | 227 | TCI |
| BP [°C] | 228 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Matrix Scientific |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation | Acros Organics |
| Warnings | IRRITANT, STENCH | Matrix Scientific |
| Warnings | Irritant-Harmful/Stench | 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 |
| PUBCHEM_PATENT_ID | WO2000061134A1 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.