Acetophenone, 2-amino-4'-bromo-, hydrochloride
Basic information
- CAS
5467-72-1- Standard SMILES
[Cl-].[NH3+]CC(=O)c1ccc(Br)cc1- InChIKey
ROAVTVXTYFSQEA-UHFFFAOYSA-N- Molecular formula
- C8H9BrClNO
- Average molar mass
- 250.52 g/mol
- Monoisotopic mass
- 248.9556
Overview
See also: 2-Amino-1-(4-bromophenyl)ethan-1-one hydrochloride (preferred).
Names & identifiers
- Preferred name
- Acetophenone, 2-amino-4'-bromo-, hydrochloride
- IUPAC
- [2-(4-bromophenyl)-2-oxoethyl]azanium chloride
- English name
- 2-Amino-4'-bromoacetophenone hydrochloride
- Molecular formula
- C8H9BrClNO
- Molecular weight
- 250.52
Names & synonyms
[2-(4-bromophenyl)-2-oxoethyl]azanium;chlorideEINECS 226-778-3NSC 254054-Bromo-omega-aminoacetophenone hydrochlorideACETOPHENONE, 2-AMINO-4'-BROMO-, HYDROCHLORIDE2-amino-1-(4-bromophenyl)ethanone hydrochloride2-Amino-3’-chloroacetophenone 99+% (HPLC)-bromoacetophenone hydrochloride2-Amino-4'-bromoacetophenone HCl-chloroacetophenone hydrochloride-hydroxyacetophenone hydrochloridealpha-Amino-4-bromoacetophenoneHCl
Show more names
4-BROMOPHENACYLAMINE HYDROCHLORIDE2-Amino-1-(4-bromo-phenyl)-ethanone
Database identifiers
- CAS
5467-72-1- PubChem CID
- 21638
Properties
Computed structural properties
- Topological polar surface area
- 44.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 285 °C · 285 °C (dec.)(lit.)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- BRN
- 3630035 · 3630035
- InChI
- InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
- InChIKey
- ROAVTVXTYFSQEA-UHFFFAOYSA-N
- SMILES
- C1(C(=O)CN)=CC=C(Br)C=C1.Cl
- CAS DataBase Reference
- 5467 · 5467-72-1(CAS DataBase Reference)
- 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
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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- AM5840000
- hs_code
- 29223900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- 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
Applications
Uses2-Amino-4''-bromoacetophenone Hydrochloride is used as a reagent in the synthesis of Ledipasvir (L320100); a potent, once-daily oral NS5A inhibitor used for treatment of hepatitis C virus infection. 2-Amino-4''-bromoacetophenone Hydrochloride is also used in the preparation of the β-receptor agonists (-)-Denopamine (D231485) and (-)-Arbutamine (A766300).
General Description2-Amino-4′-bromoacetophenone hydrochloride is an organic building block useful for chemical synthesis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…