| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 9 | No |
Popular Name: phenyl isothiocyanate phenyl isothiocyanate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 103-72-0 , 1122-82-3 , [103-72-0]
"Phenyl isothiocyanate, 98% [for sequential analysis]"
| 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) | 3.30 | 5.14 | -3.72 | 0 | 1 | 0 | 12 | 135.191 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 21 | Acros Organics |
| MP | 21 - -19 | Enamine Building Blocks |
| MP | 21 - -21 | Enamine Building Blocks |
| Melting_Point | 21? | Alfa-Aesar |
| Melting_Point | 21° | Alfa-Aesar |
| MP | 22 - -21 | Enamine Building Blocks |
| MP | 23 - -21 | Enamine Building Blocks |
| MP | 23...-21 | Enamine Building Blocks |
| Boiling_Point | 220-221? | Alfa-Aesar |
| Boiling_Point | 220-221° | Alfa-Aesar |
| BP [°C] | 221 | Acros Organics |
| BP | 71 / 1 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| H phrase | H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H314: Causes severe skin burns and eye damage; H317: May cause an allergic skin reaction; H311: Toxic in contact with skin; H331: Toxic if inhaled; H318: Causes serious eye damage; H334: May cause allergy or asthma symptoms or breathing difficulties if in | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; 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: G | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R34: Causes burns.; R42/43: May cause sensitisation by inhalation and skin contact.; R63: Possible risk of harm to the unborn child. | Acros Organics |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray. | Acros Organics |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray.; 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 ventilatio | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.