| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 11 | No |
Popular Name: Benzoyl isothiocyanate Benzoyl isothiocyanate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 532-55-8 , [532-55-8]
| 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) | 2.64 | 4.06 | -6.61 | 0 | 2 | 0 | 29 | 163.201 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 128 - 131 (p=15 torr) | Acros Organics |
| Boiling_Point | 128-131?/15mm | Alfa-Aesar |
| MP | 128-131° | Fluorochem |
| Boiling_Point | 128-131°/15mm | Alfa-Aesar |
| BP | 143 / 20 | TCI |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| Purity | 98% | Fluorochem |
| H phrase | H318: Causes serious eye damage; H301: Toxic if swallowed; H317: May cause an allergic skin reaction; EUH032: Contact with acids liberates very toxic gas | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| Warnings | KEEP COLD, LACHRYMATOR, TOXIC | Matrix Scientific |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R25: Toxic if swallowed.; R32: Contact with acids liberates very toxic gas.; R41: Risk of serious damage to eyes.; R43: May cause sensitisation by skin contact. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Warnings | Toxic/Refrigerate/Lachrymator | Matrix Scientific |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.