4'-Chloro-3'-nitroacetophenone

4-CHLORO-3-NITROACETOPHENONE · LABOTEST-BB LT00232960 · 3Nitro-4Chlorocetophenone · 4-chloro-3-niroacetophenone · 4-Chloro-3-nitriacetophenone · 4'-Chloro-3'-nitroacetophenone · 3'-NITRO-4'-CHLORO ACETOPHENONE · 1-(4-CHLORO-3-NITROPHENYL)ETHANONE

https://huagongshe.com/en/chemical/79596

4'-Chloro-3'-nitroacetophenone molecular structure

Identifiers & Physical Properties

CAS No.	5465-65-6
Molecular formula	C8H6ClNO3
Average molar mass	199.59 g/mol
Monoisotopic mass	199.00362073 g/mol
SMILES	CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey	YEVPHFIFGUWSMG-UHFFFAOYSA-N
PubChem CID	79596
EC No.	226-769-4
DTXSID	DTXSID0022228

Chemical & Physical Properties

XLogP	2
Topological polar surface area	62.9
Hydrogen bond donors	0
Hydrogen bond acceptors	3
Rotatable bonds	1
Heavy atoms	13
Formal charge	0
Complexity	226
Melting point	99-101 °C(lit.)
Boiling point	160°C (rough estimate)
Density	1.4125 (rough estimate)
Refractive index	1.6000 (estimate)
Storage conditions	Store at room temperature
Physical state	powder to crystal
Color	White to Light yellow to Green
BRN	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	5465-65-6(CAS DataBase Reference)
FDA UNII	GKV85F2ZXL
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H315-H319-H335
GHS precautionary statements	P261-P264-P271-P280-P302+P352-P305+P351+P338
Target organs	Respiratory system
Personal protective equipment (PPE)	dust mask type N95 (US), Eyeshields, Gloves
Hazard symbols	Xi
Risk statements (R)	36/37/38
Safety statements (S)	26-36-37/39
Water hazard class (WGK)	3
Hazard Note	Irritant
Customs code	29147000
Storage class	11 - Combustible Solids
Hazard class	Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & Regulations

GHS classification	WarningH315 (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 Classes and Categories	Skin Irrit. 2 (88%)
Personal protective equipment (PPE)	dust mask type N95 (US), Eyeshields, Gloves
Water hazard class (WGK)	3
Customs code	29147000
Risk statements (R)	36/37/38
Signal word	Warning
GHS pictogram	GHS07
Hazard symbols	Xi
hazard_note	Irritant
Safety statements (S)	26-36-37/39
Storage class	11 - Combustible Solids
Target organs	Respiratory system
GHS hazard statements	H315-H319-H335
Hazard class	Eye Irrit. 2Skin Irrit. 2STOT SE 3
GHS precautionary statements	P261-P264-P271-P280-P302+P352-P305+P351+P338

Applications & Uses

Uses

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

General Description

4′-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.