HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-(Dimethylamino)phenol
3-n,n-dimethylaminophenol · 3-DMAP · DIMETHYLAMINOPHENOL · N,N-DIMETHYL-3-AMINOPHENOL · Phenol, 3-(dimethylamino)- · M-DIMETHYLAMINOPHENOL · Neostigmine impurity B · NSC 62017
Identifiers & Physical Properties
| CAS No. | 99-07-0 |
|---|---|
| Molecular formula | C8H11NO |
| Average molar mass | 137.18 g/mol |
| Monoisotopic mass | 137.08406397 g/mol |
| SMILES | CN(C)c1cccc(O)c1 |
| InChIKey | MESJRHHDBDCQTH-UHFFFAOYSA-N |
| PubChem CID | 7421 |
| ChEMBL | CHEMBL225257 |
| EC No. | 202-727-0 |
| DTXSID | DTXSID0025101 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 23.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 103 |
| LogP (partition coefficient) | 1.56 |
| Solubility | less than 0.1 mg/mL at 68 °F (NTP, 1992)DMSO (Slightly), Methanol (Slightly)SLIGHTLY SOLUBLE |
| Boiling point | 509 to 514 °F at 760 mmHg (NTP, 1992)265-268°C |
| Melting point | 180 to 183 °F (NTP, 1992)82-84 °C(lit.) |
| Physical Description | 3-dimethylaminophenol appears as needles (from ligroin) or a dark gray solid. (NTP, 1992) |
| Density | 1.0976 (rough estimate) |
| Refractive index | 1.5895 (estimate) |
| Flash point | 148 °C |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Physical state | Powder |
| pKa (acidity coefficient) | 10.06±0.10(Predicted) |
| Color | violet |
| pH | 7 (10g/l, H2O, 20℃)(slurry) |
| Sensitivity | Light Sensitive |
| BRN | 774631 |
| Stability | Stable. May be air-sensitive. Combustible. Incompatible with strong oxidizing agents. |
| InChI | 1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 |
| InChIKey | MESJRHHDBDCQTH-UHFFFAOYSA-N |
| SMILES | CN(C)c1cccc(O)c1 |
| CAS DataBase Reference | 99-07-0(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | X6Q73Z0ZIJ |
| NIST Chemistry Reference | Phenol, 3-(dimethylamino)-(99-07-0) |
| EPA Substance Registry System | m-(Dimethylamino)phenol (99-07-0) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 26-36-36/37/39-22 |
| Water hazard class (WGK) | 3 |
| RTECS number | SL1050000 |
| Hazard Note | Irritant |
| TSCA inventory status | TSCA listed |
| Customs code | 29222900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 152 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Phenol, 3-(dimethylamino)- |
| Fire hazards | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| Health hazards | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes. |
| Reactive group | Amines, Phosphines, and Pyridines |
| Reactivity Profile | An amine and phenol. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Phenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. |
| Air and Water Reactions | Sensitive to prolonged exposure to air. Insoluble in water. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Fire fighting | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| First aid | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Nonfire spill response | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | SL1050000 |
| Customs code | 29222900 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| hazard_note | Irritant |
| Safety statements (S) | 26-36-36/37/39-22 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
3-Dimethylaminophenol can be used as neostigmine bromide intermediate and dye intermediate.
General Description
Needles (from ligroin) or a dark gray solid.