structural formula

business number	01tl
molecular formula	c7h6o5
molecular weight	170.12
label	phloroglucinol formic acid, 2,4,6-trihydroxybenzoic acid monohydrate, phloroglucinol carboxylic acid, phloroglucinic acid, phloroglucinolcarboxylic acid

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:83-30-7

mdl number:mfcd00002453

einecs number:201-467-5

rtecs number:dh8910000

brn number:2212148

pubchem number:24889588

physical property data

1. physical property data

1. character: uncertain.

2. density (g/ml,25/4℃) : unsure

3. relative vapor density (g/ml,air=1): unsure

4. melting point (ºc):210

5. boiling point (ºc,normal pressure): uncertain

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc): unsure

12. saturated vapor pressure (kpa,60ºc): unsure

13. heat of combustion (kj/mol): unsure

14. critical temperature (ºc): unsure

15. critical pressure (kpa): unsure

16. oil and water (octanol/log value of water) partition coefficient: uncertain

17. explosion limit (%,v/v): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility: uncertain.

toxicological data

acute toxicity:

mouse abdominal cavity ld50: >800 mg/kg;

ecological data

none

molecular structure data

none

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 4

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 1

5. number of tautomers: 15

6. topological molecule polar surface area 98

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 169

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

none

synthesis method

none

purpose

none

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