CAS 7559-81-1 Chlorokojic acid (HCID 82051)

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Basic information

CAS: 7559-81-1
Standard SMILES: O=c1cc(CCl)occ1O
InChIKey: WSVIQCQIJLDTEK-UHFFFAOYSA-N
Molecular formula: C6H5ClO3
Average molar mass: 160.55 g/mol
Monoisotopic mass: 159.9927217

Names & identifiers

Preferred name: Chlorokojic acid
IUPAC: 2-(chloromethyl)-5-hydroxypyran-4-one
English name: (2-Chloromethyl)-5-hydroxy-4H-pyran-4-one
Molecular formula: C6H5ClO3
Molecular weight: 160.56

Names & synonyms

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

Show more names

Nsc10216Kojic 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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 217

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 164 · 164-165°C
Boiling point: 321.9 · 321.9±42.0 °C(Predicted)
Density: 1.514 · 1.514±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 7.8 · 7.80±0.10(Predicted)
Appearance: Off-white to yellow Solid
Cosmetics Ingredients Functions: ANTI-SEBUM
FDA UNII: 7 QQW2D47 · UB7QQW2D47
EPA Substance Registry System: 4 H-Pyran-4-one, · 4H-Pyran-4-one, 2-(chloromethyl)-5-hydroxy- (7559-81-1)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
hs_code: 2932990090
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS05
safety_code: 26-36/37/39
Hazard statements: H314-H302
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

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

Applications

Uses2-(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.