CAS No.39079-62-4,CHROMONE-3-CARBOXYLIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	39079-62-4
Name:	CHROMONE-3-CARBOXYLIC ACID
Article Data:	19

Formula:	C₁₀H₆O₄
Molecular Weight:	190.155
Synonyms:	3-Carboxychromone;3-Chromonecarboxylic acid;4-Oxo-4H-1-benzopyran-3-carboxylic acid;4H-Chromen-4-one-3-carboxylic acid;
Density:	1.493 g/cm³
Melting Point:	202-205 °C(lit.)
Boiling Point:	337 °C at 760 mmHg
Flash Point:	138.9 °C
Appearance:	light beige crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
PSA:	67.51000
LogP:	1.49120

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Specification

The 4H-1-Benzopyran-3-carboxylicacid, 4-oxo-, with CAS registry number 39079-62-4, belongs to the following product categories: (1)Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; (2)Benzopyrans; (3)Building Blocks; (4)Heterocyclic Building Blocks. It has the systematic name of 4-oxo-4H-chromene-3-carboxylic acid. This chemical is a kind of light beige crystalline powder. And the chemical formula of this chemical is C₁₀H₆O₄.

Physical properties of 4H-1-Benzopyran-3-carboxylicacid, 4-oxo-: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.73; (4)ACD/LogD (pH 7.4): -2.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 45.86 cm³; (15)Molar Volume: 127.3 cm³; (16)Polarizability: 18.18×10^-24cm³; (17)Surface Tension: 66.8 dyne/cm; (18)Density: 1.493 g/cm³; (19)Flash Point: 138.9 °C; (20)Enthalpy of Vaporization: 61.24 kJ/mol; (21)Boiling Point: 337 °C at 760 mmHg; (22)Vapour Pressure: 4.23E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-oxo-4H-chromene-3-carbaldehyde. The yield is about 82%.

Uses of 4H-1-Benzopyran-3-carboxylicacid, 4-oxo-: it can be used to produce chromen-4-one. This reaction will need reagent MeOH. The reaction time is 3 hour(s). The yield is about 99%.

When you are using this chemical, please be cautious about it as the following:
The 4H-1-Benzopyran-3-carboxylicacid, 4-oxo- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c2c(O/C=C/1C(=O)O)cccc2
(2)InChI: InChI=1/C10H6O4/c11-9-6-3-1-2-4-8(6)14-5-7(9)10(12)13/h1-5H,(H,12,13)
(3)InChIKey: PCIITXGDSHXTSN-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H6O4/c11-9-6-3-1-2-4-8(6)14-5-7(9)10(12)13/h1-5H,(H,12,13)
(5)Std. InChIKey: PCIITXGDSHXTSN-UHFFFAOYSA-N