4-(디에틸아미노)벤조익 산

4-(디에틸아미노)벤조익산 · NSC 14115 · AKOS BBS-00003738 · RARECHEM AL BO 2370 · LABOTEST-BB LT00848191 · 4-(Diethylamino)benzoic · p-Diethylaminobenzoic acid · 4-Diethylaminobenzoic acid

https://huagongshe.com/ko/chemical/79480

식별자 및 물리적 특성

CAS No.	5429-28-7
분자식	C11H15NO2
평균 분자량	193.24 g/mol
단동위원소 질량	193.11027872 g/mol
SMILES	CCN(CC)c1ccc(C(=O)O)cc1
InChIKey	LNYTUARMNSFFBE-UHFFFAOYSA-N
PubChem CID	79480
ChEMBL	CHEMBL1535775
EC No.	226-582-8
DTXSID	DTXSID9063877
현지명	4-(디에틸아미노)벤조익 산

화학 및 물리적 성질

XLogP	2.3
극성 표면적	40.5
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	4
무거운 원자 수	14
형식 전하	0
복잡도	182
녹는점	192-193 °C(lit.)
끓는 점	329.46°C (rough estimate)
밀도	1.117
굴절률	1.5041 (estimate)
인화점	175°C
저장 조건	Sealed in dry,Room Temperature
용해도	뜨거운 메탄올에 용해됩니다.
물리적 상태	미세 결정성 분말
pKa(산도 계수)	3.65±0.10(Predicted)
색상	연한 초록색
BRN	2211601
주요 응용	펩타이드 합성
InChI	1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKey	LNYTUARMNSFFBE-UHFFFAOYSA-N
SMILES	CCN(CC)c1ccc(cc1)C(O)=O
EPA	Benzoic acid, 4-(diethylamino)- (5429-28-7)

화학적 성질

light green fine crystalline powder

안전 및 규제

GHS 분류	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): 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 45 reports by companies from 5 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: Benzoic acid, 4-(diethylamino)-Benzoic acid, 4-(diethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.8%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29224999
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-37/39
위험 참고 사항	Irritant
저장 분류	11 - Combustible Solids

용도

4-(Diethylamino)benzoic acid is used as a reactant in the preparation of amides by acylation of amines using (acyl)benzotriazoles.