4H-1-Benzopyran-2-carboxylicacid, 6-chloro-4-oxo- supplier

Name
6-CHLOROCHROMONE-2-CARBOXYLIC ACID
EINECS
CAS No. 5006-45-1
Article Data11
CAS DataBase
Density 1.612 g/cm³
Solubility
Melting Point 254-256°C
Formula C₁₀H₅ClO₄
Boiling Point 384.5 °C at 760 mmHg
Molecular Weight 223.5899
Flash Point 186.4 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 6-Chloro-4-oxo-4H-1-benzopyran-2-carboxylicacid;6-Chlorochromone-2-carboxylic acid;6-chloro-4-oxo-4H-chromene-2-carboxylic acid;4H-1-Benzopyran-2-carboxylic acid, 6-chloro-4-oxo-;6-Chloro-4-oxo-4H-chromene-2-carboxylic acid;6-Chloro-4-oxo-4H-1-benzopyran-2-carboxylic acid;
PSA 67.51000
LogP 2.14460

4H-1-Benzopyran-2-carboxylicacid, 6-chloro-4-oxo- Specification

The 4H-1-Benzopyran-2-carboxylicacid, 6-chloro-4-oxo-, with the CAS registry number 5006-45-1, has the systematic name of 6-chloro-4-oxo-4H-chromene-2-carboxylic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. And the molecular formula of the chemical is C₁₀H₅ClO₄.

The characteristics of 4H-1-Benzopyran-2-carboxylicacid, 6-chloro-4-oxo- are as followings: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -1.5; (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: 1.649; (14)Molar Refractivity: 50.76 cm³; (15)Molar Volume: 139.2 cm³; (16)Polarizability: 20.12×10^-24cm³; (17)Surface Tension: 68.8 dyne/cm; (18)Density: 1.612 g/cm³; (19)Flash Point: 186.4 °C; (20)Enthalpy of Vaporization: 66.79 kJ/mol; (21)Boiling Point: 384.5 °C at 760 mmHg; (22)Vapour Pressure: 1.34E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ccc1O/C(=C\C(=O)c1c2)C(=O)O
(2)InChI: InChI=1/C10H5ClO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)
(3)InChIKey: HALQFUWRVXLBIS-UHFFFAOYAH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1gm/kg (1000mg/kg)		Annales Pharmaceutiques Francaises. Vol. 30, Pg. 365, 1972.

Product Name

6-CHLOROCHROMONE-2-CARBOXYLIC ACID

4H-1-Benzopyran-2-carboxylicacid, 6-chloro-4-oxo- Specification

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