BDMAEE

Structural formula

Business number	028J
Molecular formula	C7H6O3
Molecular weight	138.12
label	2,4-Dihydroxybenzaldehyde, 2,4-Dihydroxy benzaldehyde, 2,4-dihydroxy-Benzaldehyde, β-Resorcylaldehyde, (HO)2C6H3CHO

• 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:95-01-2

MDL number:MFCD00011686

EINECS number:202-383-1

RTECS number:VH3600000

BRN number:878548

PubChem number:24863366

Physical property data

1. Properties: off-white to brown powder.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 133-138

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 0.67KPa): 220- 228

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturation Vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (% , V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in ethanol, ether, chloroform and Glacial acetic acid, slightly soluble in cold benzene.

Toxicological data

1. Acute toxicity: rat oral LD50: 400mg/kg; mouse oral LD50: 1380mg/kg; mouse abdominal LD50: 200mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 36.76

2. Molar volume (cm³/mol): 97.9

3. Isotonic specific volume (90.2K ): 282.3

4. Surface tension (dyne/cm): 69.0

5. Polarizability (10-24cm3): 14.57

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 12

6. Extension�Molecular polar surface area (TPSA): 57.5

7, Number of heavy atoms: 10

8, Surface charge: 0

9, Complexity: 124

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Sensitive to air. It easily turns into brown amorphous powder in humid air. Easily decomposed by acids and alkalis. Avoid contact with air and oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

Used in organic synthesis.

extended-reading:https://www.newtopchem.com/archives/44229
extended-reading:https://www.newtopchem.com/archives/696
extended-reading:https://www.newtopchem.com/archives/1682
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/115-7.jpg
extended-reading:https://www.bdmaee.net/dibutyl-tidichloride/
extended-reading:https://www.bdmaee.net/syl-off-2700-catalyst-cas112027-78-0-dow/
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/33-3.jpg
extended-reading:https://www.cyclohexylamine.net/dimethyltin-oxide-cas-2273-45-2/
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/Pentamethyldiethylenetriamine-CAS-3030-47-5-PC5.pdf
extended-reading:https://www.bdmaee.net/niax-ef-600-low-odor-balanced-tertiary-amine-catalyst-momentive/

Structural formula

Business number	03SH
Molecular formula	C7H6O3
Molecular weight	138.12
label	1,2-Dihydroxy-4-formylbenzene, proto-tetraaldehyde, Protocatechualdehyde, Protocatechuicaldehyde, 1,2-Dihydroxy-4-formybenzene, aromatic compounds

• 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:139-85-5

MDL number:MFCD00003370

EINECS number:205-377-7

RTECS number:UL0380000

BRN number:774381

PubChem number:24893348

Physical property data

1. Melting point (ºC): 150~153

2. Relative density (d²⁰₄₎ : 1.409

Toxicological data

Acute toxicity data:

Mouse abdominal LD50: 205mg/kg

Mouse intravenous LD50: 56mg/kg

Ecological data

None yet

Molecular structure data

Molecular property data:

1. Molar refractive index: 36.76

2. Molar volume (cm³/mol): 97.9

3. Isotonic specific volume (90.2K): 282.3

4. Surface tension (3.0 dyne/cm): 69.0

5. Polarizability (0.5 10^-24cm³): 14.57

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 12

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 124

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

1. It is found in the leaves of Pteridium spp., a plant in the family Lepidaceae, in the leaves of the holly family, Salvia miltiorrhiza, a plant in the labiatae family, and other plants.

2. Exist in flue-cured tobacco leaves, oriental tobacco leaves, and mainstream smoke.

Storage method

Store in a sealed, dry, and light-filled state with nitrogen.

Synthesis method

1. Prepared from 3,4-methylenedioxybenzaldehyde through the following steps. Add the newly treated phosphorus pentachloride to 3,4-methylenedioxybenzaldehyde in batches. The reaction is very violent at the beginning and needs to be cooled with ice water. At the same time, moisture intrusion should be prevented. After adding approximately half of the phosphorus pentachloride, the strain slows down and cooling is no longer possible. The dosage of phosphorus pentachloride is 3 times (mole) of 3,4-methylenedioxybenzaldehyde. The resulting reaction solution was slowly heated for 1 hour to release hydrogen chloride, and then the volatilization solution was extracted under reduced pressure.�. Then, the reactants are poured into cold water, and the precipitated emulsified oil layer is left to solidify. Boil slowly for 3 hours, add activated carbon to filter, concentrate the filtrate under reduced pressure, cool to 0°C, and precipitate crystals. After filtering, washing with water and recrystallizing with water, the finished product is obtained.

2. Tobacco: OR, 26; FC, 54.

Purpose

Used in organic synthesis.