Home >> Chemicals Listing >> hot product list by B  

Benzaldehyde,2,4,6-trihydroxy- (487-70-7)

Identification
Name:Benzaldehyde,2,4,6-trihydroxy-
Synonyms:Formylphloroglucinol;NSC 38610;Phloroglucinaldehyde;
CAS:487-70-7
EINECS: 207-663-7
Molecular Formula: C7H6O4
Molecular Weight: 154.1201
InChI: InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
Molecular Structure: (C7H6O4) Formylphloroglucinol;NSC 38610;Phloroglucinaldehyde;
Properties
Density:1.598 g/cm3
Refractive index:1.734
Appearance:light pink crystalline powder
Specification:

The 2,4,6-Trihydroxybenzaldehyde with the CAS number 487-70-7 is also called Benzaldehyde,2,4,6-trihydroxy-. Its molecular formula is C7H6O4. The EINECS registry number is 207-663-7. The product category is Aromatic Aldehydes & Derivatives (substituted). This chemical is pale pink crystalline powder.

The properties of the chemical are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 6.36; (6)ACD/BCF (pH 7.4): 2.09; (7)ACD/KOC (pH 5.5): 129.96; (8)ACD/KOC (pH 7.4): 42.73; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76Å2; (13)Index of Refraction: 1.734; (14)Molar Refractivity: 38.65 cm3; (15)Molar Volume: 96.3 cm3; (16)Polarizability: 15.32×10-24cm3; (17)Surface Tension: 90.5 dyne/cm; (18)Enthalpy of Vaporization: 58.29 kJ/mol; (19)Vapour Pressure: 0.000186 mmHg at 25°C.

Uses: This chemical can prepare 2-methyl-phloroglucinol. This reaction needs reagent H2, catalyst 5percent Pd/C and solvent acetic acid.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1c(O)cc(O)cc1O
(2)InChI: InChI=1/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
(3)InChIKey: BTQAJGSMXCDDAJ-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3200mg/kg (3200mg/kg)   Biochemical Journal. Vol. 34, Pg. 1196, 1940.

Sensitive: Air Sensitive
Usage:Reactant involved in the synthesis of biologically active molecules including:• ;2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation1• ;Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition2• ;α-Nucleophiles for hydrolysis of organophosphorus nerve agents3• ;Xanthine oxidase inhibitors4• ;Non-complexes Schiff base hydrazones5• ;Methylated (±)-epigallocatechin gallate library for anticancer activity studies6
Safety Data
Hazard Symbols Xi: Irritant
 

Other Product