| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 13 | No |
Popular Name: 3-methyl-4-nitrobenzoic acid 3-methyl-4-nitrobenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 3113-71-1 , 96-98-0 , N/A , [3113-71-1]
"3-Methyl-4-nitrobenzoic acid, 99%"
2-Nitrotoluene-5-carboxylic acid
| 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) | 2.18 | 6.38 | -38.83 | 0 | 5 | -1 | 86 | 180.139 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 215-220? | Alfa-Aesar |
| Melting_Point | 215-220° | Alfa-Aesar |
| MP | 216 - 218 | Enamine Building Blocks |
| Mp [°C] | 216 - 219 | Acros Organics |
| MP | 216...218 | Enamine Building Blocks |
| MP | 217 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | APIChem |
| H phrase | H312: Harmful in contact with skin | Acros Organics |
| H phrase | H312: Harmful in contact with skin; H332: Harmful if inhaled; H319: Causes serious eye irritation; H302: Harmful if swallowed; H315: Causes skin irritation; H335: May cause respiratory 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 | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; 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 |
