3-하이드록시-4,5-디메톡시벤조산

3-하이드록시-4,5-디메톡시벤조산 · 5-HYDROXYVERATRIC ACID · AKOS 227-04 · RARECHEM AL BE 0681 · 3,4-Dimethoxygallic acid · 3-Hydroxy-4,5-dimethoxybenzoicaci · 4,5-DIMETHOXY-3-HYDROXYBENZOIC ACID · 3-HYDROXY-4,5-DIMETHOXYBENZOIC ACID

https://huagongshe.com/ko/chemical/74709

식별자 및 물리적 특성

CAS No.	1916-08-1
분자식	C9H10O5
평균 분자량	198.17 g/mol
단동위원소 질량	198.05282342 g/mol
SMILES	COc1cc(C(=O)O)cc(O)c1OC
InChIKey	WFIBQVFJXGQICQ-UHFFFAOYSA-N
PubChem CID	74709
ChEMBL	CHEMBL85234
ChEBI	CHEBI:88603
EC No.	217-630-9
DTXSID	DTXSID90172689
현지명	3-하이드록시-4,5-디메톡시벤조산

화학 및 물리적 성질

XLogP	1
극성 표면적	76
수소 결합 공여자 수	2
수소 결합 수용자 수	5
회전 가능 결합 수	3
무거운 원자 수	14
형식 전하	0
복잡도	205
Endocrine Disruptors	Potential endocrine disrupting compound
Collision Cross Section	130.13 Å² [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
녹는점	197-198°C
끓는 점	374.2±42.0 °C(Predicted)
밀도	1.335±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,2-8°C
pKa(산도 계수)	4.23±0.10(Predicted)
BRN	2115310
InChI	InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
InChIKey	WFIBQVFJXGQICQ-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC(OC)=C(OC)C(O)=C1
NIST	3-Hydroxy-4,5-dimethoxybenzoic acid(1916-08-1)

안전 및 규제

GHS 분류	WarningH315 (100%): 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
수질 위해 등급(WGK)	3
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36