| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 10 | No |
Popular Name: 4-Bromophenyl isocyanate 4-Bromophenyl isocyanate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 111-36-4 , 2/9/2493 12:00:00 AM , 2493-02-9
| 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) | 2.58 | 0.27 | -2 | 0 | 2 | 0 | 29 | 198.019 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 157-158?/14mm | Alfa-Aesar |
| Boiling_Point | 157-158°/14mm | Alfa-Aesar |
| BP [°C] | 158 (p=14 torr) | Acros Organics |
| BP | 158°/14mm | Oakwood Chemical |
| BP | 158°/19mm | Oakwood Chemical |
| BP | 226° | Matrix Scientific |
| MP | 37-41° | Matrix Scientific |
| Mp [°C] | 39 - 42 | Acros Organics |
| Melting_Point | 39-42? | Alfa-Aesar |
| Melting_Point | 39-42° | Alfa-Aesar |
| MP | 41 | TCI |
| MP | 42 - 44 | Enamine Building Blocks |
| MP | 42-44° | Oakwood Chemical |
| MP | 42...44 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| PUBCHEM_PATENT_ID | EP0809492A1; EP0896531A1; US5780483; US5886044; US6005008; WO1996025157A1; WO1997029743A1; WO2000076495A1 | IBM Patent Data |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H312: Harmful in contact with skin; H315: Causes skin irritation; H319: Causes serious eye irritation; H332: Harmful if inhaled; H335: May cause r | Acros Organics |
| Warnings | IRRITANT | 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; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R42: May cause sensitisation by inhalation. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.