CAS No.53696-74-5,2H-1-Benzopyran-2-one,3-acetyl-7-hydroxy-5-(hydroxymethyl)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53696-74-5
Name:	2H-1-Benzopyran-2-one,3-acetyl-7-hydroxy-5-(hydroxymethyl)-

Formula:	C₁₂H₁₀O₅
Molecular Weight:	234.20
Synonyms:	ArmillarisinA;
EINECS:	215-749-0
Density:	1.477 g/cm³
Melting Point:	250-255 °C
Boiling Point:	565.035 °C at 760 mmHg
Flash Point:	227.248 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA:	87.74000
LogP:	1.19350

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Chemistry

Molecular Structure of 2H-1-Benzopyran-2-one,3-acetyl-7-hydroxy-5-(hydroxymethyl)- (CAS NO.53696-74-5):

IUPAC Name: 3-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one
Empirical Formula: C₁₂H₁₀O₅
Molecular Weight: 234.2048
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 4
Polar Surface Area: 61.83 Å²
Index of Refraction: 1.642
Molar Refractivity: 57.3 cm³
Molar Volume: 158.5 cm³
Surface Tension: 69.4 dyne/cm
Density: 1.476 g/cm³
Flash Point: 227.2 °C
Enthalpy of Vaporization: 89.3 kJ/mol
Boiling Point: 565 °C at 760 mmHg
Vapour Pressure: 1.32E-13 mmHg at 25°C
Melting Point: 250-255°C
InChI
InChI=1/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3
Smiles
c12c(oc(=O)c(c2)C(C)=O)cc(O)cc1CO
Product Categories: Miscellaneous Natural Products

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	980mg/kg (980mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 16, Pg. 401, 1981.
mouse	LD50	oral	> 5gm/kg (5000mg/kg)		Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 16, Pg. 401, 1981.

Specification

2H-1-Benzopyran-2-one,3-acetyl-7-hydroxy-5-(hydroxymethyl)- , with CAS number of 53696-74-5, can be called 3-acetyl-5-hydroxymethyl-7-hydroxycoumarin ; 3-acetyl-7-hydroxy-5-(hydroxymethyl)-2h-1-benzopyran-2-on ; 3-acetyl-7-hydroxy-5-(hydroxymethyl)-2h-1-benzopyran-2-one ; 3-acetyl-5-hydroxylmethyl-7-hydroxycoumarin ; 3-acetyl-5-hydroxylmetyl-7-hydroxycoumarin ; armillarisin a ; armillarisinum a ; armillarisinum .