| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 12 | Yes |
Popular Name: Methyl 4-cyanobenzoate Methyl 4-cyanobenzoate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1129-35-7 , 26097-80-3 , [1129-35-7]
4-CYAN-BENZOIC ACID-METHYL ESTER
4-Cyanobenzoic acid methyl ester
benzoic acid, 4-cyano-, methyl ester
| 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) | 1.86 | 5.55 | -7.29 | 0 | 3 | 0 | 50 | 161.16 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 142 - 144 (p=12 torr) | Acros Organics |
| BP | 142 / 12 | TCI |
| Boiling_Point | 142-144?/12mm | Alfa-Aesar |
| Boiling_Point | 142-144°/12mm | Alfa-Aesar |
| mp | 62 | MolMall (formerly Molecular Diversity Preservation International) |
| MP | 62 - 64 | Enamine Building Blocks |
| MP | 62...64 | Enamine Building Blocks |
| MP | 65-67° | Oakwood Chemical |
| Melting_Point | 65-69? | Alfa-Aesar |
| Melting_Point | 65-69° | Alfa-Aesar |
| MP | 66 - 68 | Enamine Building Blocks |
| Mp [°C] | 67 - 68 | Acros Organics |
| MP | 68 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
