2,5-Dimethoxyphenylacetic acid

2,5-DIMETHOXYPHENYLACETIC ACID · AKOS BBS-00000244 · RARECHEM AL BO 0334 · (2,5-Dimethoxyphenyl) · (2,5-Dimethoxy)acetic acid · 2,5-DIMETHOXY-PHENETHYL ACID · 2,5-dimethoxy-benzeneaceticaci · 2,5-dimethoxy-benzeneacetic acid

https://huagongshe.com/ko/chemical/74469

식별자 및 물리적 특성

CAS No.	1758-25-4
분자식	C10H12O4
평균 분자량	196.2 g/mol
단동위원소 질량	196.07355886 g/mol
SMILES	COc1ccc(OC)c(CC(=O)O)c1
InChIKey	BBZDYQUXRFATHZ-UHFFFAOYSA-N
PubChem CID	74469
ChEMBL	CHEMBL1429504
EC No.	217-151-5
DTXSID	DTXSID1061948

화학 및 물리적 성질

XLogP	1.3
극성 표면적	55.8
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	4
무거운 원자 수	14
형식 전하	0
복잡도	193
녹는점	123-125 °C(lit.)
끓는 점	293.08°C (rough estimate)
밀도	1.2166 (rough estimate)
굴절률	1.5430 (estimate)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	powder to crystal
pKa(산도 계수)	4.03±0.10(Predicted)
색상	White to Yellow to Green
InChI	InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey	BBZDYQUXRFATHZ-UHFFFAOYSA-N
SMILES	C1(CC(O)=O)=CC(OC)=CC=C1OC
NIST	Acetic acid, 2,5-dimethoxyphenyl-(1758-25-4)
EPA	Benzeneacetic acid, 2,5-dimethoxy- (1758-25-4)

화학적 성질

white to light brown crystalline powder

안전 및 규제

GHS 분류	WarningH315 (13.3%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (13.3%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29189900
위험 문구(R)	36/37/38-22-36/37
위험 표시	Xn,Xi
안전 문구(S)	22-24/25-36/37-26
위험 등급	IRRITANTEye Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

2,5-Dimethoxybenzeneacetic Acid is a useful reagent for organic synthesis and also a pharmaceutical intermediate.