| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 12 | No |
Popular Name: hexamethylene diisocyanate hexamethylene diisocyanate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 822-06-0 , [822-06-0]
| 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) | 1.38 | -0.53 | -4.91 | 0 | 4 | 0 | 59 | 168.196 | 7 | ↓ |
| Mid Mid (pH 6-8) | 1.38 | 0.67 | -39.59 | 1 | 4 | 1 | 60 | 169.204 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 1.38 | 1.87 | -86.09 | 2 | 4 | 2 | 62 | 170.212 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 67? | Alfa-Aesar |
| Melting_Point | 67° | Alfa-Aesar |
| BP [°C] | 255 | Acros Organics |
| Boiling_Point | 255? | Alfa-Aesar |
| Boiling_Point | 255° | Alfa-Aesar |
| UniProt Database Links | AK1H_ECOLI; AK1H_SERMA | ChEBI |
| H phrase | H331: Toxic if inhaled | Acros Organics |
| H phrase | H331: Toxic if inhaled; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H317: May cause an allergic skin reaction | Acros Organics |
| 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; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P304 + P341: IF INHALED: If breathing i | 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. | 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 |
