N-(4-Chlorophenyl)acetamide

4-CHLOROACETANILIDE · paracetamol impurity J · ACETAMINOPHEN IMPURITY J · NSC 444 · NSC 40563 · 4-Chloroacetan · PARACETAMOL RC J · 4-CHLORACETANILIDE

https://huagongshe.com/ko/chemical/10871

식별자 및 물리적 특성

CAS No.	539-03-7
분자식	C8H8ClNO
평균 분자량	169.61 g/mol
단동위원소 질량	169.0294416 g/mol
SMILES	CC(=O)Nc1ccc(Cl)cc1
InChIKey	GGUOCFNAWIODMF-UHFFFAOYSA-N
PubChem CID	10871
ChEMBL	CHEMBL15991
ChEBI	CHEBI:116915
EC No.	208-707-8
DTXSID	DTXSID0060228

화학 및 물리적 성질

XLogP	2.1
극성 표면적	29.1
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	141
LogP(분배 계수)	Log Kow = 2.12
밀도	1.385 AT 22 °C/4 °C1,385 g/cm3
Color/Form	ORTHORHOMBIC CRYSTALS FROM AQ GLACIAL ACETIC ACID, ALCOHOL, OR ACETONE
용해도	PRACTICALLY INSOL IN /COLD/ WATERREADILY SOL IN ALC, ETHERREADILY SOL IN CARBON DISULFIDESLIGHTLY SOL IN CARBON TETRACHLORIDE, BENZENESOL IN HOT WATER디옥산: 50mg/mL 뜨겁고 투명함
끓는 점	333 °C
녹는점	178-179 °C176-178 °C(lit.)
증기압	0.0000963 [mmHg]
Physical Description	Solid[HSDB] White or light brown powder[Alfa Aesar MSDS]
굴절률	1.5670 (estimate)
인화점	333°C
저장 조건	2-8°C
pKa(산도 계수)	14.25±0.70(Predicted)
물리적 상태	결정성 분말
색상	흰색 또는 회갈색
용해도	물에 불용성.
Merck	14,2111
BRN	509638
헨리 상수	2.1×100 mol/(m3Pa) at 25℃, HSDB (2015)
InChI	1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
InChIKey	GGUOCFNAWIODMF-UHFFFAOYSA-N
SMILES	CC(=O)Nc1ccc(Cl)cc1
EPA	4-Chloroacetanilide (539-03-7)

화학적 성질

white or greyish-beige crystalline powder

안전 및 규제

GHS 분류	WarningH315 (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 exposureRespiratory 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.
규제 정보	Chemical: Acetamide, N-(4-chlorophenyl)-
유해성 요약	Causes Heinz body formation, hemolysis, and spleen enlargement in ratsExhibits 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 Categories	Skin Irrit. 2 (98%)Eye Irrit. 2 (98%)STOT SE 3 (95.9%)
처리 방법	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.
환경 거동	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-chloroacetanilidehowever, 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).

용도

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

일반 설명

4′-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.