4-Chlororesorcinol

2024-05-10by admin

Structural formula

Business number	02A3
Molecular formula	C6H5ClO2
Molecular weight	144.56
label	4-Chloro-1,3-benzenediol, 1,3-dihydroxy-4-chlorobenzene, 1-Chloro-2,4-dihydroxybenzene, 4-Chloro-1,3-dihydroxybenzene, 1,3-Dihydroxy-4-chlorobenzene, 1-Chloro-2,4-dihydroxybenzene, ClC6H3(OH)2

Numbering system

CAS number:95-88-5

MDL number:MFCD00002273

EINECS number:202-462-0

RTECS number:VH0450000

BRN number:2042864

PubChem number:24892927

Physical property data

1. Properties: Colorless crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 106-110

5. Boiling point (ºC, normal pressure): 259

6. Boiling point (ºC, 18mmHg): 147

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. Saturated 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) distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in water, alcohol, ether, benzene and carbon disulfide.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, eye contact: 5%, severity of reaction: mild.

2. Acute toxicity: rat oral LD50: 369mg/kg; mouse abdominal LD50: 195mg/kg;

3. Reproductive toxicity

Rat oral TDLo: 2mg/kg (6-15 days after conception of female rats);

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 34.91

2. Molar volume (cm³/mol): 98.2

3. Isotonic specific volume (90.2K ): 273.1

4. Surface tension (dyne/cm): 59.7

5. Polarizability (10-24cm3): 13.83

Compute chemical data

1.Hydrophobic parameter meterCalculation reference value (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Yes Number of rotational chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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 yet

Storage method

None yet

Synthesis method

Derived from the reaction of resorcinol and dichlorosulfonyl. Mix resorcinol and diethyl ether, stir and heat to reflux, and slowly add sulfur dichloride dropwise. Then raise the temperature to 60°C and keep warm for 1 hour. After recovering the ether, distill it under normal pressure, then distill the distillate under reduced pressure, and collect the 131°C (0.8-0.93kPa) or 160-164°C (4.0kPa) fraction to obtain the finished product.