| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 12 | No |
Popular Name: methyl 3-isothiocyanatothiophene-2-carboxylate methyl 3-isothiocyanatothiophene…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 81321-10-0 , [81321-10-0]
methyl 3-isothiocyanato-2-thiophenecarboxylate
methyl-3-ISOTHIOCYANATOTHIOPHENE-2-CARBOXYLATE
methyl3-isothiocyanato-2-thiophenecarboxylate
| 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) | 2.96 | 0.71 | -11.67 | 0 | 3 | 0 | 39 | 199.256 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 53 - 55 | Enamine Building Blocks |
| MP | 53...55 | Enamine Building Blocks |
| MP | 56-58° | Oakwood Chemical |
| melting_point | 57 - 58 | KeyOrganics |
| Mp [°C] | 57 - 59 | Acros Organics |
| MP | 57-58° | Matrix Scientific |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| Purity | >95% | Matrix Scientific |
| H phrase | H332: Harmful if inhaled | Acros Organics |
| H phrase | H332: Harmful if inhaled; H302: Harmful if swallowed; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H315: Causes skin irritation; H319: Causes serious eye irritation | 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p | 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. | 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.; 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.