| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 11th, 2007 | 16 | No |
Popular Name: 3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate 3-Isocyanatomethyl-3,5,5-trimeth…
Find On: PubMed — Wikipedia — Google
CAS Number: 4098-71-9
Isophorone diisocyanate, mixture of isomers
| 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) | 2.26 | 1.42 | -4.53 | 0 | 4 | 0 | 59 | 222.288 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.26 | 2.37 | -41.93 | 1 | 4 | 1 | 60 | 223.296 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.26 | 3.51 | -102.28 | 2 | 4 | 2 | 62 | 224.304 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.26 | 2.56 | -36.86 | 1 | 4 | 1 | 60 | 223.296 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 60? | Alfa-Aesar |
| Melting_Point | 60° | Alfa-Aesar |
| BP [°C] | 153 (p=10 torr) | Acros Organics |
| Boiling_Point | 153?/10mm | Alfa-Aesar |
| Boiling_Point | 153°/10mm | Alfa-Aesar |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H317: May cause an allergic skin reaction; H335: May cause respiratory irritation; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H411: Toxic to aquatic life with long lasting effects; H319: | Acros Organics |
| P phrase | P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing | Acros Organics |
| P phrase | P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; P302 + P350: IF ON SKIN: Gentl | Acros Organics |
| R phrase | R23: Toxic by inhalation. | Acros Organics |
| R phrase | R23: Toxic by inhalation.; R36/37/38: Irritating to eyes, respiratory system and skin.; R42/43: May cause sensitisation by inhalation and skin contact.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | 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.; S28A: After contact with skin, wash immediately with plenty of water.; S38: In case of insufficient ventilation, wear suitable respiratory equipment.; S45: | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Hazard | T: Toxic; N: Dangerous for the environment | Acros Organics |
