Basic information
- Standard SMILES
CCNc1cc(O)ccc1C- InChIKey
CTGSQPRDMHCIMM-UHFFFAOYSA-N- Molecular formula
- C9H13NO
- Average molar mass
- 151.21 g/mol
- Monoisotopic mass
- 151.09971404
Overview
3-ethylamino-4-methylphenol is a purple solid. (NTP, 1992)
Names & identifiers
- Preferred name
- 3-Ethylamino-4-methylphenol
- IUPAC
- 3-(ethylamino)-4-methylphenol
- English name
- 3-Ethylamino-4-methylphenol
- Molecular formula
- C9H13NO
- Molecular weight
- 151.21
Names & synonyms
Show more names
Database identifiers
- CAS
120-37-6- PubChem CID
- 8428
- DTXSID
DTXSID7025269- ChEMBL
CHEMBL1520783- UNII
- 8002QME89H
- EC Number
- 204-391-0
- Nikkaji
- J27.387B
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 85 · 85-87 °C (lit.)
- Boiling point
- 135 · 135-140°C 3mm
- Density
- 1.0406 · 1.0406 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- Flash point
- 135 · 135-140°C/3mm
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 10.66 · 10.66±0.18(Predicted)
- color
- White to Gray to Red
- Water Solubility
- Insoluble in water.
- BRN
- 3241548 · 3241548
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C9H13NO/c1-3-10-9-6-8(11)5-4-7(9)2/h4-6,10-11H,3H2,1-2H3
- InChIKey
- CTGSQPRDMHCIMM-UHFFFAOYSA-N
- SMILES
- CCNc1cc(O)ccc1C
- CAS DataBase Reference
- 120 · 120-37-6(CAS DataBase Reference)
- FDA UNII
- 8002 QME89H · 8002QME89H
- NIST Chemistry Reference
- 3 · Phenol, 3-(ethylamino)-4-methyl-(120-37-6)
- EPA Substance Registry System
- 3 · 3-(Ethylamino)-4-methylphenol (120-37-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 2 · 2
- RTECS
- 4105000 · SL4105000
- TSCA
- TSCA listed
- HS Code
- 29222990 · 29222990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
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.
Safety & protection
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 ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 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 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)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SL4105000
- hs_code
- 29222990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses3-Ethylamino-4-methylphenol was used in the synthesis of rhodol by undergoing condensation reaction with 2-(2,4-dihydroxybenzoyl)benzoic acid.
General DescriptionPurple solid.
Upstream & downstream products
Downstream products
Suppliers50 total
Related reactions
Linked notes
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