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2211-27-0

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Basic Information
CAS No.: 2211-27-0
Name: Menadiol monoacetate
Article Data: 14
Molecular Structure:
Molecular Structure of 2211-27-0 (Menadiol monoacetate)
Formula: C13H12O3
Molecular Weight: 216.236
Synonyms: 1-Acetoxy-4-hydroxy-2-methylnaphthalene;4-Hydroxy-2-methyl-1-naphthyl acetate;Menadiol 1-acetate;NSC 226252;Vitamin K41-monoacetate;
Density: 1.229 g/cm3
Melting Point: 124.5-125.8 °C
Boiling Point: 385.8 °C at 760 mmHg
Flash Point: 168.4 °C
PSA: 46.53000
LogP: 2.77910
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Specification

The 1,4-Naphthalenediol,2-methyl-, 1-acetate, with the CAS registry number 2211-27-0, is also known as 1-Acetoxy-4-hydroxy-2-methylnaphthalene. This chemical's molecular formula is C13H12O3 and molecular weight is 216.23. What's more, its systematic name is (4-hydroxy-2-methylnaphthalen-1-yl) acetate. 

Physical properties of 1,4-Naphthalenediol,2-methyl-, 1-acetate are: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.624; (8)Molar Refractivity: 62.14 cm3; (9)Molar Volume: 175.8 cm3; (10)Polarizability: 24.63×10-24cm3; (11)Surface Tension: 48.9 dyne/cm; (12)Density: 1.229 g/cm3; (13)Flash Point: 168.4 °C; (14)Enthalpy of Vaporization: 65.95 kJ/mol; (15)Boiling Point: 385.8 °C at 760 mmHg; (16)Vapour Pressure: 1.67E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C2=CC=CC=C2C(=C1)O)OC(=O)C
(2)InChI: InChI=1S/C13H12O3/c1-8-7-12(15)10-5-3-4-6-11(10)13(8)16-9(2)14/h3-7,15H,1-2H3
(3)InChIKey: JPUZRBGFEWQQEW-UHFFFAOYSA-N