| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 11 | No |
Popular Name: 3-Methylbenzyl isothiocyanate 3-Methylbenzyl isothiocyanate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 3696-66-0 , [3696-66-0]
| 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) | 3.43 | -0.54 | -3 | 0 | 1 | 0 | 12 | 163.245 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 127°/2mm | Fluorochem |
| Purity | 99% | Fluorochem |
| Warnings | IRRITANT-HARMFUL | Matrix Scientific |
No pre-computed analogs available. Try a structural similarity search.