Basic information
- CAS
29968-78-3- Standard SMILES
Cl.NCCc1ccc([N+](=O)[O-])cc1- InChIKey
JVMHULJEYUQYSH-UHFFFAOYSA-N- Molecular formula
- C8H11ClN2O2
- Average molar mass
- 202.64 g/mol
Names & identifiers
- Preferred name
- Benzeneethanamine, 4-nitro-, hydrochloride (1:1)
- IUPAC
- 2-(4-nitrophenyl)ethanamine;hydrochloride
- English name
- 4-Nitrophenethylamine hydrochloride
- Molecular formula
- C8H11ClN2O2
- Molecular weight
- 202.64
Names & synonyms
Show more names
Database identifiers
- CAS
29968-78-3- PubChem CID
- 458983
- EC Number
- 249-980-3
Properties
Computed structural properties
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 200 °C · 200 °C (dec.)(lit.)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in methanol almost transparency.
- form
- Crystalline Powder
- color
- Yellow to yellow-green
- BRN
- 3568915 · 3568915
- Stability
- Hygroscopic
- InChI
- InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
- InChIKey
- JVMHULJEYUQYSH-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)C=CC(CCN)=CC=1.Cl
- CAS DataBase Reference
- 29968 · 29968-78-3(CAS DataBase Reference)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-40
- Safety Statements
- 22 · 22-24/25-36-26
- WGK Germany
- 3 · 3
- HS Code
- 29214990 · 29214990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 7% (8 of 114) of reports.
H411 (91.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Safety data
- wgk
- 3
- hs_code
- 29214990
- risk_code
- 36/37/38-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Nitrophenethylamine hydrochloride was used in the synthesis of ortho-metalated primary phenethylamines complexes containing six-membered palladacycles and N-(4-nitrophenethyl)formamide.
Preparation methods
PreparationThe preparation of 4-Nitrophenethylamine hydrochloride is as follows:Ten mL of 2M HCl was then added in a one-pot fashion, and, in all cases but threonine, the reaction vessel was heated to 190°Cover 5 min with stirring and then allowed to cool. In the case of the temperature-sensitive threonine, soxhlet extraction with toluene was performed at 80°C to remove R-carvone from the reaction mixture. The aqueous reaction mixture was washed three times with 25 mL of ether, and then water solvent was distilled off from the hydrochloride salt. The hydrochloride salt was transferred to a vacuum oven and dried overnight at 150 °C and 10 Torr.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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