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4361-00-6

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Basic Information
CAS No.: 4361-00-6
Name: 3-OXO-3H-BENZO[F]CHROMENE-2-CARBOXYLIC ACID
Article Data: 48
Molecular Structure:
Molecular Structure of 4361-00-6 (3-OXO-3H-BENZO[F]CHROMENE-2-CARBOXYLIC ACID)
Formula: C14H8O4
Molecular Weight: 240.215
Synonyms: Malonic acid, [(2-hydroxy-1-naphthyl)methylene]-,d-lactone (6CI,7CI);3H-Naphtho[2,1-b]pyran-3-one-2-carboxylic acid;
Density: 1.487 g/cm3
Melting Point: 236-239 °C
Boiling Point: 486.2 °C at 760 mmHg
Flash Point: 194 °C
Hazard Symbols: IrritantXi
PSA: 67.51000
LogP: 2.64440
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Specification

The 3H-Naphtho[2, 1-b]pyran-2-carboxylicacid, 3-oxo-, with the CAS registry number 4361-00-6, is also known as 3-Oxo-3H-naphtho[2, 1-b]pyran-2-carboxylic acid. This chemical's molecular formula is C14H8O4 and molecular weight is 240.21. What's more, its systematic name is 3-Oxo-3H-benzo[f]chromene-2-carboxylic acid. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 3H-Naphtho[2, 1-b]pyran-2-carboxylicacid, 3-oxo- are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.719; (12)Molar Refractivity: 63.71 cm3; (13)Molar Volume: 161.4 cm3; (14)Polarizability: 25.25×10-24 cm3; (15)Surface Tension: 71.2 dyne/cm; (16)Density: 1.487 g/cm3; (17)Flash Point: 194 °C; (18)Enthalpy of Vaporization: 79.19 kJ/mol; (19)Boiling Point: 486.2 °C at 760 mmHg; (20)Vapour Pressure: 2.88E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C\1=C\c2c(OC/1=O)ccc3c2cccc3
(2) InChI: InChI=1/C14H8O4/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H,(H,15,16)
(3) InChIKey: RMHHFZIWCLXRTA-UHFFFAOYAY