N-(4-Chlorophenyl)acetamide

HCID 10871

Basic information

CAS
539-03-7
Standard SMILES
CC(=O)Nc1ccc(Cl)cc1
InChIKey
GGUOCFNAWIODMF-UHFFFAOYSA-N
Molecular formula
C8H8ClNO
Average molar mass
169.61 g/mol
Monoisotopic mass
169.0294416

Names & identifiers

Preferred name
N-(4-Chlorophenyl)acetamide
IUPAC
N-(4-chlorophenyl)acetamide
English name
4'-Chloroacetanilide
Molecular formula
C8H8ClNO
Molecular weight
169.61

Names & synonyms

4'-ChloroacetanilideN-(4-Chlorophenyl)acetamide539-03-74-ChloroacetanilideP-CHLOROACETANILIDEN-(p-Chlorophenyl)acetamideN-Acetyl-p-chloroanilineAcetamide, N-(4-chlorophenyl)-Acetanilide, 4'-chloro-Acetic-4-chloroanilideNSC-4446I0LI34G5J
Show more names
paracetamol impurity JACETAMINOPHEN IMPURITY JNSC 444NSC 405634-ChloroacetanPARACETAMOL RC J4-CHLORACETANILIDEp-Chloroacetanilid
Acetic acid, amide, N(4-chlorophenyl)-NSC-40563DTXSID0060228CHEBI:116915RefChem:858020DTXCID9041524208-707-8Paracetamol EP Impurity J

Database identifiers

CAS
539-03-7
PubChem CID
10871
DTXSID
DTXSID0060228
ChEMBL
CHEMBL15991
ChEBI
CHEBI:116915
UNII
6I0LI34G5J
EC Number
208-707-8
Nikkaji
J79.128H

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
29.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

LogPLog Kow = 2.12
Density1.385 AT 22 °C/4 °C
Color/FormORTHORHOMBIC CRYSTALS FROM AQ GLACIAL ACETIC ACID, ALCOHOL, OR ACETONE
Solubility · 2 items

PRACTICALLY INSOL IN /COLD/ WATER; READILY SOL IN ALC, ETHER; READILY SOL IN CARBON DISULFIDE; SLIGHTLY SOL IN CARBON TETRACHLORIDE, BENZENE

SOL IN HOT WATER

Boiling Point333 °C
Melting Point178-179 °C

Physicochemical properties

Melting point
176 · 176-178 °C(lit.)
Boiling point
333 °C · 333 °C
Density
1 · 1,385 g/cm3
refractive index
1.567 · 1.5670 (estimate)
Flash point
333 °C · 333°C
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (95.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationChemical: Acetamide, N-(4-chlorophenyl)-
Hazards Summary · 1 item

Causes Heinz body formation, hemolysis, and spleen enlargement in rats; Exhibits nephrotoxic and hepatotoxic potential in intraperitoneal studies of rats; [HSDB] Causes decreased body temperature in intraperitoneal lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Acetanilide.

Hazard Classes and CategoriesSkin Irrit. 2 (98%);Eye Irrit. 2 (98%);STOT SE 3 (95.9%)

Safety & protection

Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Toxicology

Environmental Fate · 3 items

TERRESTRIAL FATE: An estimated Koc of 340(1,SRC) based on an experimental log Kow(2) suggests that p-chloroacetanilide will have moderate mobility in soil(3,SRC); leaching of this compound may be possible(SRC). Incomplete information is available regarding the biodegradation potential of p-chloroacetanilide; however, p-chloroacetanilide was partially biodegraded (from 30-75% of the theoretical methane production) under anaerobic conditions using a secondary digester sludge inoculum over 8 weeks(4). p-Chloroacetanilide will not volatilize from moist soil surfaces based on an estimated Henry's Law constant of 4.6X10-9 atm-cu m/mole(5,SRC).

AQUATIC FATE: Incomplete information is available regarding the biodegradation potential of p-chloroacetanilide; however, p-chloroacetanilide was partially biodegraded (from 30-75% of the theoretical methane production) under anaerobic conditions over an 8 week period using a secondary digester sludge inoculum(1). An estimated BCF value of 24(3,SRC), based on an experimental log Kow(2), indicates that p-chloroacetanilide will not bioconcentrate in aquatic organisms(SRC). p-Chloroacetanilide is not expected to volatilize from water surfaces based on a Henry's Law constant of 4.6X10-9 atm-cu m/mole(4,SRC).

ATMOSPHERIC FATE: Based on an estimated vapor pressure of 8.33X10-6 mm Hg at 25 °C(1,SRC), p-chloroacetanilide will exist in both the vapor phase and particulate phase in the ambient atmosphere(2,SRC). p-Chloroacetanilide will degrade in the vapor phase by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 4 days(3,SRC). Particulate-phase p-chloroacetanilide may be removed physically from air by wet and dry deposition(SRC).

Adverse Effects · 1 item

Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.;Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Soil Adsorption/Mobility · 1 item

Based on an experimental log Kow of 2.12(1), the Koc of p-chloroacetanilide is estimated as approximately 340 using a regression-derived equation(2,SRC). According to a suggested classification scheme, this estimated Koc value suggests that p-chloroacetanilide has moderate mobility in soil(3,SRC).

Artificial Pollution Sourcesp-Chloroacetanilide was formed as a metabolite by soil bacteria exposed to 4-chloroaniline(1).
Environmental BiodegradationThe anaerobic biodegradation of p-chloroacetanilide resulted in partial mineralization using a 10% sludge inoculum from a secondary digester; partial mineralization was defined as between 30 and 75% of the theoretical methane production(1).
Environmental Bioconcentration · 1 item

A BCF of 24 was calculated for p-chloroacetanilide, using an experimental log Kow of 2.12(1) and a recommended regression-derived equation(2,SRC). This BCF value suggests that p-chloroacetanilide will not bioconcentrate in aquatic organisms(2,SRC).

Regulatory information

Regulatory InformationChemical: Acetamide, N-(4-chlorophenyl)-

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
AE1001000
hs_code
29242990
risk_code
36/37/38

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 5 items

YIELDS 2-ACETAMIDO-5-CHLOROPHENOL; 4-ACETAMIDO-2-CHLOROPHENOL; 5-ACETAMIDO-2-CHLOROPHENOL; & P-ACETAMIDOPHENOL IN RATS. /FROM TABLE/

P-CHLOROACETANILIDE GIVES P-CHLOROANILINE IN CHICK & RAT. /FROM TABLE/

OXIDATION OF 4-CHLOROACETANILIDE TO N-HYDROXY-4-CHLOROACETANILIDE IS CATALYZED BY HAMSTER-LIVER MICROSOMES. THE ENZYME, A TYPICAL MONO-OXYGENASE, IS INDUCED BY 3-METHYLCHOLANTHRENE, BUT NOT BY PHENOBARBITAL. PRESENCE OF 0.1 MOLAR SODIUM FLUORIDE ENHANCES RATE OF REACTION.

4-CHLOROACETANILIDE WAS OXIDIZED TO 4-CHLOROGLYCOLANILIDE & 4-CHLOROOXANILIC ACID IN RABBIT (18% & 20% OF THE DOSE, RESPECTIVELY, IN 24 HR URINE), BUT ONLY TO 4-CHLOROGLYCOLANILIDE (11%) IN PIG.

For more Metabolism/Metabolites (Complete) data for P-CHLOROACETANILIDE (17 total), please visit the HSDB record page.

Absorption, Distribution and ExcretionIN MICE, BUCCAL ABSORPTION WAS RELATED PARABOLICALLY TO ANALGESIC ACTIVITY: CMPD INCL P-CHLOROACETANILIDE.

Uses & manufacturing

Uses · 2 items

A soil bacteria metabolite of 4-chloroaniline and contaminant of phenacetin; Used as research chemical; Not commercially produced in the US; [HSDB]

RESEARCH CHEMICAL

U.S. Production · 2 items

(1977) NOT PRODUCED COMMERCIALLY IN US

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of Manufacturing · 2 items

REACTION OF P-CHLOROANILINE AND ACETIC ANHYDRIDE

Preparation of m-, o-, and p-isomers.

General Manufacturing InformationAcetamide, N-(4-chlorophenyl)-: ACTIVE

Applications

Uses4'-Chloroacetanilide is used in pharmaceutical preparations, using PGC column. And also used in the synthesis of alprazolam.

General Description4′-Chloroacetanilide is the main impurity present in acetaminophen and has been quantitated by new high-performance liquid chromatography method using a mixed-mode reversed-phase/cation exchange stationary phase.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Additional notes

DefinitionChEBI: Acetamide substituted on nitrogen by a para-chlorophenyl group.

Related reactions

5 records

Compound notes

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