2,3-Dimethylaniline

Structural formula

• 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:87-59-2

MDL number:MFCD00007732

EINECS number:201-755-0

RTECS number:ZE8750000

BRN number:742174

PubChem number:24893445

Physical property data

1. Characteristics: light yellow liquid with special smell. ^[1]

2. Melting point (℃): <-15^[2]

3. Boiling point (℃) ：221~222^[3]

4. Relative density (water=1): 0.99^[4]

5 .Relative vapor density (air=1): 4.17^[5]

6. Octanol/water partition coefficient: 2.17~2.2^[6]

7. Flash point (℃): 97 (CC) ^[7]

8. Explosion upper limit (%): No information yet

9. Lower explosion limit (%): 1.5^[8]

10. Solubility: Slightly soluble in water, miscible in ethanol and ether. ^[9]

Toxicological data

1. Acute toxicity

Rat caliber LD50: 933mg/kg; mouse caliber LD50: 836mg/kg;

2. Teratogenicity

Salmonella: 5umol/plate

3. Acute toxicity^[10] LD50: 933mg/kg (rat oral)

4. Irritation No information available

Ecological data

1. Ecotoxicity^[11] EC50: 0.9mg/L (24h) (Daphnia); 44mg/L (48h) (Scenedesmus)

2. Biodegradability No information yet

3. Non-biodegradability^[12] In the air, when the hydroxyl radical concentration is 5.00×10⁵/cm³, the degradation half-life is 2h (theoretical).

Molecular structure data

1. Molar refractive index: 40.13

2. Molar volume (cm³/mol): 124.2

3. Isotonic specific volume (90.2K ): 308.3

4. Surface tension (dyne/cm): 37.9

5. Polarizability (10^-24cm³): 15.91

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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. Stability^[13] Stable

2. Incompatible substances^[14] Acids, acid chlorides, acid anhydrides, strong oxidants, chloroform, halogens

3. Conditions to avoid contact^[15] Heating

4. Hazards of aggregation^[16] No aggregation

Storage method

Storage Precautions^[17] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, halogens, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from nitration and reduction of o-xylene.

Purpose

1. Used in organic synthesis and dye manufacturing. ^[18]