| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 12 | Yes |
Popular Name: 3,4-(Methylenedioxy)phenylacetonitrile 3,4-(Methylenedioxy)phenylaceton…
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CAS Numbers: 05/02/39 , 2/5/4439 12:00:00 AM , 4439-02-5 , [4439-02-5]
(1,3-Benzodioxol-5-yl)acetonitrile
1,3-benzodioxol-5-ylacetonitrile
1,3-Benzodioxole-5-Acetonitrile
2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile
3,4-(Methylenedioxy)benzyl cyanide
3,4-(Methylenedioxy)phenylacetonitrile, 98%
3,4-(Methylenedioxy)phenylacetonitrile, 98+%
3,4-Methylenedioxyphenylacetonitrile
3,4-METHYLENEDIOXYPHENYLACETONITRILE; [4439-02-5]
| 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) | 1.79 | 4.32 | -11.73 | 0 | 3 | 0 | 42 | 161.16 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 135-140?/5mm | Alfa-Aesar |
| Boiling_Point | 135-140°/5mm | Alfa-Aesar |
| BP | 140 / 5 | TCI |
| BP | 160°/10 Torr | Matrix Scientific |
| MP | 39 - 41 | Enamine Building Blocks |
| MP | 39...41 | Enamine Building Blocks |
| Melting_Point | 41-45? | Alfa-Aesar |
| Melting_Point | 41-45° | Alfa-Aesar |
| MP | 43 | TCI |
| Mp [°C] | 43 - 45 | Acros Organics |
| M.P | 43-45 °C | Indofine |
| MP | 43-45° | Fluorochem |
| MP | 49° | Matrix Scientific |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| H phrase | H332: Harmful if inhaled | Acros Organics |
| H phrase | H332: Harmful if inhaled; H302: Harmful if swallowed; H312: Harmful in contact with skin | 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| S phrase | S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
