P-클로로 안식향산

4-클로로벤조산 · 4-클로로안식향산 · P-클로로안식향산 · 74-11-3 · PCBA · 4-CHLOROBENZOATE · P-CHLOROBENZOIC ACID · Acemetacin impurity A CRS

식별자 및 물리적 특성

CAS No.	74-11-3
분자식	C7H5ClO2
평균 분자량	156.56 g/mol
단동위원소 질량	155.99780708 g/mol
SMILES	O=C(O)c1ccc(Cl)cc1
InChIKey	XRHGYUZYPHTUJZ-UHFFFAOYSA-N
PubChem CID	6318
ChEMBL	CHEMBL618
ChEBI	CHEBI:30747
EC No.	200-805-9
DTXSID	DTXSID9024772
현지명	P-클로로 안식향산

화학 및 물리적 성질

XLogP	2.7
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	1
무거운 원자 수	10
형식 전하	0
복잡도	128
물질 분류	Other Classes -> Benzoic Acid Derivatives
의약품	Pharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties	Chemical shift
농약	Environmental transformation -> Pesticide transformation products (metabolite, successor)
LogP(분배 계수)	log Kow = 2.65
밀도	1.541 at 75 °F (NTP, 1992) - Denser than waterwill sink1.5 g/cm³Relative density of the vapour/air-mixture at 20 °C (air = 1): 11.540
Color/Form	Triclinic prisms from alcohol and ether
용해도	less than 1 mg/mL at 59 °F (NTP, 1992)In water, 77 mg/L at 25 °CSoluble in 5290 parts waterInsoluble in benzene, carbon tetrachloridevery soluble in ethanolslightly soluble in ethyl ether, chloroformFreely soluble in alcohol, ether메탄올: 가용성 1%, 투명, 무색 ~ 희미한 노란색
인화점	238 °C238 °C (460 °F) (Closed cup)
끓는 점	Sublimes (NTP, 1992)274-276 °C
Decomposition	When heated to decomposition is emits toxic vapors of chloride.
녹는점	469 °F (NTP, 1992)243 °CMP: 44 °C /p-Chlorobenzoic acid, methyl ester/238-241 °C(lit.)
굴절률	1.5812 (estimate)
저장 조건	room temp
물리적 상태	결정성 분말
pKa(산도 계수)	3.98(at 25℃)
색상	흰색에서 노란색으로
pH	4.3 (0.08g/l, H2O, 20℃)
용해도	뜨거운 물에 용해됨
비열	Cp(crystal): 1.04 J/(g·K), at 25℃
Merck	14,2125
BRN	907196
헨리 상수	2.5×101 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
안정성	안정적인. 타기 쉬운. 염기, 강한 산화제와 호환되지 않습니다.
InChI	1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey	XRHGYUZYPHTUJZ-UHFFFAOYSA-N
SMILES	OC(=O)c1ccc(Cl)cc1
LogP(분배 계수)	2.650
NIST	Benzoic acid, 4-chloro-(74-11-3)
EPA	p-Chlorobenzoic acid (74-11-3)

화학적 성질

white to light yellow crystal powder. Soluble in methanol, anhydrous ethanol and ether, very slightly soluble in water, toluene and 95% ethanol.

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 26.4% (37 of 140) of reports.DangerH301 (20.7%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 140 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Warning
규제 정보	Chemical: Benzoic acid, 4-chloro-Commission Regulation (EU) No 188/2011Status: Active Update: 01-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/330944-Chlorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
화재 위험	Flash point data for this compound are not availablehowever, it is probably combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
건강 유해성	SYMPTOMS: Symptoms resulting from exposure to this compound include eye and skin irritation.
유해성 요약	No listed effects of short-term or long-term exposureInsufficient data available[ICSC] A skin, eye, mucous membrane, and upper respiratory tract irritant[CAMEO] An irritant[MSDSonline]
반응성 그룹	Acids, Carboxylic
Reactivity Profile	P-CHLOROBENZOIC ACID is incompatible with strong oxidizing agents and strong bases. (NTP, 1992)
대기 기준	This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Chlorobenzoic acid is produced, as an intermediate or final product, by process units covered under this subpart. /Chlorobenzoic acid/

용도

4-Chlorobenzoic acid can be used:As a ligand to synthesize luminescent lanthanide complexes for bio-labeling or fiber communication applications.To prepare organotin(IV) chlorobenzoates exhibiting anticorrosion properties.As a ligand to synthesize di-n-butyl(4-chlorobenzoxy)(4-chlorobenzohydroxamato)tin(IV).

일반 설명

Triclinic crystals or light fluffy white powder.4-Chlorobenzoic acid is a degradation product of indomethacin. It is degraded by Acinetobacter sp. strain ST-1 and causes its dehalogenation to yield 4-hydroxybenzoic acid under both aerobic and anaerobic conditions.