| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 10 | No |
Popular Name: 4-Chlorophenyl isothiocyanate 4-Chlorophenyl isothiocyanate
Find On: PubMed — Wikipedia — Google
CAS Number: 2131-55-7
"4-Chlorophenyl isothiocyanate, 98%"
1-chloro-4-isothiocyanatobenzene
| 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) | 3.98 | 0.19 | -2.56 | 0 | 1 | 0 | 12 | 169.636 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 127 / 15 | TCI |
| Boiling_Point | 135-136?/24mm | Alfa-Aesar |
| Boiling_Point | 135-136°/24mm | Alfa-Aesar |
| BP | 135/24 | Fluorochem |
| BP | 135°/24mm | Oakwood Chemical |
| MP | 41 - 43 | Enamine Building Blocks |
| MP | 41...43 | Enamine Building Blocks |
| MP | 42 - 44 | Enamine Building Blocks |
| MP | 42-44 | Fluorochem |
| MP | 42-44° | Oakwood Chemical |
| Melting_Point | 43-46? | Alfa-Aesar |
| Melting_Point | 43-46° | Alfa-Aesar |
| MP | 46 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | Fluorochem |
No pre-computed analogs available. Try a structural similarity search.