4-(4-Methoxyphenyl)butyric acid

4-(4-METHOXYPHENYL)BUTANOIC ACID · 4-(4-Methoxyphenyl)b · 4-methoxyphenylbutyricacid · 4-Methoxybenzenebutyric acid · 4-Methoxybenzenebutanoic acid · 4-(4-Methoxyphenyl)butyricaci · 4-(p-methoxyphenyl)butyricacid · 4-(4-METHOXYPHENYL)BUTYRIC ACID

https://huagongshe.com/ko/chemical/78280

식별자 및 물리적 특성

CAS No.	4521-28-2
분자식	C11H14O3
평균 분자량	194.23 g/mol
단동위원소 질량	194.09429431 g/mol
SMILES	COc1ccc(CCCC(=O)O)cc1
InChIKey	LZHMNCJMXQKSBY-UHFFFAOYSA-N
PubChem CID	78280
ChEMBL	CHEMBL2437107
EC No.	224-849-3
DTXSID	DTXSID80196435

화학 및 물리적 성질

XLogP	2.3
극성 표면적	46.5
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	5
무거운 원자 수	14
형식 전하	0
복잡도	171
SpringerMaterials Properties	Fusion temperature
LogP(분배 계수)	2.33
녹는점	56-59 °C (lit.)
끓는 점	196 °C / 10mmHg
밀도	1.116±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,Room Temperature
용해도	메탄올에 약간 용해됩니다. 클로로포름에 불용성.
물리적 상태	가루
pKa(산도 계수)	4.76±0.10(Predicted)
색상	미색에서 약간 노란색
용해도	994.9g/L(37℃)
BRN	2416568
InChI	InChI=1S/C11H14O3/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChIKey	LZHMNCJMXQKSBY-UHFFFAOYSA-N
SMILES	C1(CCCC(O)=O)=CC=C(OC)C=C1
LogP(분배 계수)	2.33
NIST	4-(4-Methoxyphenyl)butyric acid(4521-28-2)

화학적 성질

cream to slightly yellow powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20914
Hazard Classes and Categories	Skin Irrit. 2 (66.7%)
수질 위해 등급(WGK)	3
관세 코드	29189900
안전 문구(S)	22-24/25
저장 분류	13 - Non Combustible Solids

용도

4-(4-Methoxyphenyl)butyric acid on demethylation with pyridinium hydrochloride affords 4-hydroxyphenylbutyric acid, a key starting material for the synthesis of preclinical candidate LY518674.