4-Chloromandelic acid

TIMTEC-BB SBB008325 · 4-Chloromandelic aci · 4-Chloromandelic acid · P-CHLOROMANDELIC ACID · PARA-CHLOROMANDELICACID · 4-Chloromandelicacid,98% · 4-Chloromandelic acid,95% · DL-P-CHLORO MANDELIC ACID

https://huagongshe.com/ko/chemical/10299

식별자 및 물리적 특성

CAS No.	492-86-4
분자식	C8H7ClO3
평균 분자량	186.59 g/mol
단동위원소 질량	186.00837176 g/mol
SMILES	O=C(O)C(O)c1ccc(Cl)cc1
InChIKey	BWSFWXSSALIZAU-UHFFFAOYSA-N
PubChem CID	10299
ChEMBL	CHEMBL3247382
EC No.	207-764-6
DTXSID	DTXSID30883404

화학 및 물리적 성질

XLogP	1.2
극성 표면적	57.5
수소 결합 공여자 수	2
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	164
농약	Environmental transformation -> Pesticide transformation products (metabolite, successor)
Collision Cross Section	135.63 Å² [M-H]-
녹는점	114-118 °C
끓는 점	266.91°C (rough estimate)
밀도	1.3245 (rough estimate)
굴절률	1.5250 (estimate)
저장 조건	Sealed in dry,Room Temperature
pKa(산도 계수)	3.14±0.10(Predicted)
물리적 상태	결정성 분말
색상	흰색에서 밝은 노란색
BRN	1567759
InChI	InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey	BWSFWXSSALIZAU-UHFFFAOYSA-N
SMILES	C(C1C=CC(Cl)=CC=1)(O)C(=O)O
EPA	Benzeneacetic acid, 4-chloro-.alpha.-hydroxy- (492-86-4)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류	WarningH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard Classes and Categories	Acute Tox. 4 (28.6%)Skin Irrit. 2 (100%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29181990
위험 문구(R)	36/37/38-22
위험 표시	Xi
안전 문구(S)	22-24/25-36-26-37/39
위험 참고 사항	Irritant
저장 분류	11 - Combustible Solids

용도

4-Chloromandelic acid has been used as a catalyst for Michael Addition of 2-(1-Ethylpropoxy)acetaldehyde to N-[(1Z)-2-Nitroethenyl]acetamide. As well, it has been used as a nucleation inhibitor for dutch resolution for diastereomers of racemic 3-methoxyphenylethylamine with chiral mandelic acid.