5'-Chloro-2'-hydroxy-3'-nitroacetophenone
Basic information
- CAS
84942-40-5- Standard SMILES
CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O- InChIKey
IUNBIQBAYUBIFD-UHFFFAOYSA-N- Molecular formula
- C8H6ClNO4
- Average molar mass
- 215.59 g/mol
- Monoisotopic mass
- 214.9985354
Names & identifiers
- Preferred name
- 5'-Chloro-2'-hydroxy-3'-nitroacetophenone
- IUPAC
- 1-(5-chloro-2-hydroxy-3-nitrophenyl)ethanone
- English name
- 5'-Chloro-2'-hydroxy-3'-nitroacetophenone
- Molecular formula
- C8H6ClNO4
- Molecular weight
- 215.59
Names & synonyms
5'-Chloro-2'-hydroxy-3'-nitroacetophenoneRefChem:527470617-643-384942-40-51-(5-chloro-2-hydroxy-3-nitrophenyl)ethanoneMFCD001919211-(5-chloro-2-hydroxy-3-nitrophenyl)ethan-1-one1-acetyl-5-chloro-2-hydroxy-3-nitrobenzene1-(5-chloro-2-hydroxy-3-nitro-phenyl)ethanoneEthanone, 1-(5-chloro-2-hydroxy-3-nitrophenyl)-SCHEMBL6577959SCHEMBL31563703
Show more names
TIMTEC-BB SBB0058935'-Chloro-2'-hydroxy6-CHLORO-7-METHYLCHROMANONE5-Chloro-2-hydroxy-3-nitroacet5-Chloro-3-nitro-2-hydroxyacetophenone2-HYDROXY-5-CHLORO-3-NITROACETOPHENONE2''-HYDROXY-3''-NITRO-5''-CHLOROACETOPHENONE
DTXSID001005233HAA19578SBB057713AKOS000112368FS-3932AC-11998AC-12670SY112081
Database identifiers
- CAS
84942-40-5- PubChem CID
- 688237
- DTXSID
DTXSID001005233- EC Number
- 617-643-3
- Nikkaji
- J1.638.326K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 132 · 132-135 °C(lit.)
- storage temp.
- RT, stored under nitrogen
- form
- powder to crystal
- color
- White to Yellow to Orange
- InChI
- 1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
- InChIKey
- IUNBIQBAYUBIFD-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cc(Cl)cc(c1O)[N+]([O-])=O
- CAS DataBase Reference
- 84942 · 84942-40-5(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2914390090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- 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
Uses5′-Chloro-2′-hydroxy-3′-nitroacetophenone may be used for the synthesis of 6-chloro-8-nitro-4-oxo-4H-chromene-3-carbaldehyde.
General Description5′-Chloro-2′-hydroxy-3′-nitroacetophenone (5-chloro-3-nitro-2-hydroxyacetophenone) is a nitro derivative of ortho-hydroxy aryl ketone. Its crystal structure has been studied by X-ray diffraction. It forms complex with 2-aminobenzoic acid (anthranilic acid), in which the nitro group is turned by approximately 40°C.
Preparation methods
PreparationPreparation by reaction of nitric acid on 5-chloro-2- hydroxyacetophenone in acetic acid at r.t.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…