Benzoic acid, 5-chloro-2-hydroxy-, methyl ester

BUTTPARK 34\07-98 · RARECHEM AL BF 0041 · oro-2-hydroxybenzoate · LABOTEST-BB LT00033611 · METHYL 5-CHLOROSALICYLATE · 5-CHLORO METHYLSALICYLATE · Methylparaben Impurity 47 · METHYL 5-CHLOROSALICYLATE 97%

https://huagongshe.com/ko/chemical/77684

Benzoic acid, 5-chloro-2-hydroxy-, methyl ester 분자 구조식

식별자 및 물리적 특성

CAS No.	4068-78-4
분자식	C8H7ClO3
평균 분자량	186.59 g/mol
단동위원소 질량	186.00837176 g/mol
SMILES	COC(=O)c1cc(Cl)ccc1O
InChIKey	KJWHRMZKJXOWFC-UHFFFAOYSA-N
PubChem CID	77684
ChEBI	CHEBI:194865
EC No.	223-778-5
DTXSID	DTXSID5063283

화학 및 물리적 성질

XLogP	3.6
극성 표면적	46.5
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	172
녹는점	46-50 °C(lit.)
끓는 점	266.91°C (rough estimate)
밀도	1.3245 (rough estimate)
굴절률	1.5250 (estimate)
인화점	>230 °F
저장 조건	Sealed in dry,Room Temperature
pKa(산도 계수)	9.31±0.18(Predicted)
물리적 상태	고체
색상	옅은 노랑
InChI	1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChIKey	KJWHRMZKJXOWFC-UHFFFAOYSA-N
SMILES	COC(=O)c1cc(Cl)ccc1O
EPA	Benzoic acid, 5-chloro-2-hydroxy-, methyl ester (4068-78-4)

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.WarningH315 (97.7%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 31-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19631
Hazard Classes and Categories	Skin Irrit. 2 (97.7%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29182900
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36-37/39
위험 등급	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

Methyl 5-chlorosalicylate was used in the synthesis of N-p-methoxyphenylbenzimino-p-chloro-o-carbomethoxyphenyl ether.

일반 설명

Methyl 5-chlorosalicylate on iodination yields 3-iodo-5-chlorosalicylate.