Basic information
- CAS
5468-37-1- Standard SMILES
[Cl-].[NH3+]CC(=O)c1ccccc1- InChIKey
CVXGFPPAIUELDV-UHFFFAOYSA-N- Molecular formula
- C8H10ClNO
- Average molar mass
- 171.62 g/mol
Overview
See also: Ethanone, 2-amino-1-phenyl-, hydrochloride (1:1) (preferred).
Names & identifiers
- Preferred name
- Phenacylazanium;chloride
- IUPAC
- phenacylazanium chloride
- English name
- 2-Aminoacetophenone hydrochloride
- Molecular formula
- C8H10ClNO
- Molecular weight
- 171.62
Names & synonyms
phenacylazanium;chlorideAKOS003621394PHENACYLAMINE HYDROCHLORIDE2-aMino-1-phenylethan-1-one hydrochlorideα-AminoacetophenoneCompound F0401-00892-amino-acetophenonhydrochlo2-aminophenone hydrochloride2-amino-acetophenonhydrochlorideO-AMINOACETOPHENONE HYDROCHLORIDE2-AMINOACETOPHENONE HYDROCHLORIDEω-aminoacetophenone hydrochloride
Database identifiers
- CAS
5468-37-1- PubChem CID
- 21641
Properties
Computed structural properties
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Melting point
- 194 °C · 194 °C (dec.)(lit.)
- storage temp.
- Refrigerator (+4°C)
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Crystals
- color
- Slightly yellow to beige
- BRN
- 3563173 · 3563173
- Stability
- Hygroscopic
- InChI
- InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H
- InChIKey
- CVXGFPPAIUELDV-UHFFFAOYSA-N
- SMILES
- C(C1=CC=CC=C1)(=O)CN.[H]Cl
- CAS DataBase Reference
- 5468 · 5468-37-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · Ethanone, 2-amino-1-phenyl-, hydrochloride (5468-37-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM5940000
- hs_code
- 29223990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesMixed Salt of α-Aminoacetophenone, used in the preparation og pseudopeptidic inhibitors of human sirtuins1-3. This action effectually displays antiproliferative protperties in cancer cells. Also used in the preparation of dual δ/μopiod receptor agonists.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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