4'-Chloro-3'-nitroacetophenone

HCID 79596CAS 5465-65-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YEVPHFIFGUWSMG-UHFFFAOYSA-N
Molecular formula: C8H6ClNO3
Average molar mass: 199.59 g/mol
Monoisotopic mass: 199.00362073

Names & identifiers

Preferred name: 4'-Chloro-3'-nitroacetophenone
IUPAC: 1-(4-chloro-3-nitrophenyl)ethanone
English name: 4'-Chloro-3'-nitroacetophenone
Molecular formula: C8H6ClNO3
Molecular weight: 199.59

Names & synonyms

4'-Chloro-3'-nitroacetophenone1-(4-Chloro-3-nitrophenyl)ethanone4-Chloro-3-nitroacetophenoneEthanone, 1-(4-chloro-3-nitrophenyl)-Acetophenone, 4'-chloro-3'-nitro-UNII-GKV85F2ZXLGKV85F2ZXLEINECS 226-769-42-chloro-5-acetylnitrobenzene1-acetyl-4-chloro-3-nitrobenzeneNSC-258203'-NITRO-4'-CHLOROACETOPHENONE

Show more names

LABOTEST-BB LT002329603Nitro-4Chlorocetophenone4-chloro-3-niroacetophenone4-Chloro-3-nitriacetophenone3'-NITRO-4'-CHLORO ACETOPHENONE4'-Chloro-3'-nitroacetophenone,98%4'-Chloro-3'-nitroacetophenone >

DTXSID0022228YEVPHFIFGUWSMG-UHFFFAOYSA-NSC 258204-ACETYL-1-CHLORO-2-NITROBENZENE1-{4-chloro-3-nitrophenyl}ethanoneRefChem:95946DTXCID402228226-769-4

Database identifiers

CAS: 5465-65-6
PubChem CID: 79596
DTXSID: DTXSID0022228
UNII: GKV85F2ZXL
EC Number: 226-769-4
Nikkaji: J99.598C

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 99 · 99-101 °C(lit.)
Boiling point: 160 °C · 160°C (rough estimate)
Density: 1.4125 · 1.4125 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Store at room temperature
form: powder to crystal
color: White to Light yellow to Green
BRN: 1640627 · 1640627
InChI: 1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
InChIKey: YEVPHFIFGUWSMG-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(Cl)c(c1)[N+]([O-])=O
CAS DataBase Reference: 5465 · 5465-65-6(CAS DataBase Reference)
FDA UNII: 85 F2ZXL · GKV85F2ZXL
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
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29147000 · 29147000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (88%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (88%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29147000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
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

Uses4′-Chloro-3′-nitroacetophenone was used to prepare starting reagent for the synthesis of 6- and 7-acetyl-3-methyl-2-quinoxalinecarboxamide1,4-dioxides.

General Description4′-Chloro-3′-nitroacetophenone is the intermediate formed during the synthesis of 4-chloro-3-nitrostyrene. It participates in deamination reaction of 4-chloro-5- and -3-nitro-2-aminoacetophanones.