(2-클로로메틸)-5-HYDROXY-4H-PYRAN-4-ONE

Chlorokojic acid

HCID 82051CAS 7559-81-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1cc(CCl)occ1O
InChIKey: WSVIQCQIJLDTEK-UHFFFAOYSA-N
분자식: C6H5ClO3
평균 분자량: 160.55 g/mol
단동위원소 질량: 159.9927217

이름 및 식별자

우선 이름: Chlorokojic acid
IUPAC: 2-(chloromethyl)-5-hydroxypyran-4-one
현지명: (2-클로로메틸)-5-HYDROXY-4H-PYRAN-4-ONE
영어명: (2-Chloromethyl)-5-hydroxy-4H-pyran-4-one
분자식: C6H5ClO3
분자량: 160.56

이름 및 동의어

2-(Chloromethyl)-5-hydroxy-4H-pyran-4-one7559-81-1Chlorokojic acid4H-Pyran-4-one, 2-(chloromethyl)-5-hydroxy-NSC 10216NSC-10216CHLORO KOJIC ACIDNSC 298537NSC-298537AI3-02547DTXSID60647412-CHLOROMETHYL-5-HYDROXY-4-PYRONE

이름 더 보기

(2-클로로메틸)-5-HYDROXY-4H-PYRAN-4-ONENsc10216Kojic Impurity 42-(chloromethyl)-5-hydroxy-4h-pyran-4-on(2-Chloromethyl)-5-hydroxy-4H-pyran-4-one

5-hydroxy-2-(chloromethyl)-4h-pyran-4-oneRefChem:575863CHLOROKOJIC ACID [INCI]DTXCID5047794815-637-72-(chloromethyl)-5-hydroxypyran-4-oneMFCD00053592UB7QQW2D47

데이터베이스 식별자

CAS: 7559-81-1
PubChem CID: 82051
DTXSID: DTXSID6064741
ChEMBL: CHEMBL506570
UNII: UB7QQW2D47
EC Number: 815-637-7
Nikkaji: J113.018H

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 217

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

물리화학적 성질

녹는점: 164 · 164-165°C
끓는 점: 321.9 · 321.9±42.0 °C(Predicted)
밀도: 1.514 · 1.514±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 7.8 · 7.80±0.10(Predicted)
화장품 원료 기능: 피지 억제
EPA: 4 H-Pyran-4-one, · 4H-Pyran-4-one, 2-(chloromethyl)-5-hydroxy- (7559-81-1)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

tsca: TSCA listed
HS 번호: 2932990090
risk_code: 36/37/38
safety_code: 26-36/37/39

화학 및 산업

용도 및 제조

General Manufacturing Information4H-Pyran-4-one, 2-(chloromethyl)-5-hydroxy-: INACTIVE

응용 분야

용도2-(Chloromethyl)-5-hydroxy-4H-pyran-4-one is an intermediate in synthesizing Allo Maltol (A546700), the esters of 5-hydroxy-2-methyl-4H-pyran-4-one are used as novel tyrosinase inhibitors for skin-lightening cosmetic compositions.