Basic information
- CAS
587-02-0- Standard SMILES
CCc1cccc(N)c1- InChIKey
AMKPQMFZCBTTAT-UHFFFAOYSA-N- Molecular formula
- C8H11N
- Average molar mass
- 121.18 g/mol
- Monoisotopic mass
- 121.08914935
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Ethylaniline
- IUPAC
- 3-ethylaniline
- English name
- 3-Ethylaniline
- Molecular formula
- C8H11N
- Molecular weight
- 121.18
Names & synonyms
3-Ethylaniline587-02-0m-EthylanilineBenzenamine, 3-ethyl-W5U3OQY77ODTXSID1051434RefChem:501429DTXCID0030035209-594-83-Ethylbenzenamine3-EthylphenylamineANILINE, m-ETHYL-
Show more names
m-ethyl-anilin3-Alkylaniline3-Ethylaniline>3-ethylphenylamine3-ethyl-benzenamin
Aniline, 3-ethyl-MFCD00007818Erlotinib Impurity 57EINECS 209-594-8UNII-W5U3OQY77OBRN 0636282methylanilin3-ethyl aniline
Database identifiers
- CAS
587-02-0- PubChem CID
- 11475
- DTXSID
DTXSID1051434- UNII
- W5U3OQY77O
- EC Number
- 209-594-8
- Nikkaji
- J45.960G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 80.6
Physicochemical properties
- Melting point
- -8 °C · -8 °C (lit.)
- Boiling point
- 212 °C · 212 °C (lit.)
- Density
- 0.975 g/mL · 0.975 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.555(lit.)
- Flash point
- 185 °F · 185 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Powder
- pka
- 1 · pK1:4.70(+1) (25°C)
- color
- White to light beige or light gray
- BRN
- 636282 · 636282
- Dielectric constant
- 6 · 6.0(20℃)
- InChI
- InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3
- InChIKey
- AMKPQMFZCBTTAT-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=CC(CC)=C1
- CAS DataBase Reference
- 587 · 587-02-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 U3OQY77O · W5U3OQY77O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 227 · H227-H302-H311+H331-H315-H319
- Precautionary statements
- 210 · P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P370+P378-P403+P233-P405-P501
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi
- Risk Statements
- 23 · 23/24/25-33
- Safety Statements
- 36 · 36/37/39-45
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 9770000 · BX9770000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29214990 · 29214990
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 95% (38 of 40) of all reports.
Not Classified
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information3-ETHYLANILINE: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- BX9770000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29214990
- risk_code
- 23/24/25-33
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- T,Xi
- safety_code
- 36/37/39-45
- hazard_class
- 6.1(b)
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H227-H302-H311+H331-H315-H319
- Precautionary statements
- P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P370+P378-P403+P233-P405-P501
Chemistry & industry
Applications
Uses3-Ethylaniline acts as a reagent in the design, synthesis and biological evaluation of thienopyrimidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors. Synthesis and biological evaluation of novel 2-aminonicotinamide derivatives as antifungal agents.
General Description3-Ethylaniline was analysed in tobacco by mass-spectrometry method.
Upstream & downstream products
Downstream products
Suppliers100 total
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Related reactions
244 records
Compound notes
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