4-Bromophenol 4-Bromophenol

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:106-41-2

MDL number:MFCD00002313

EINECS number:203-394-4

RTECS number:SJ7960000

BRN number:1680024

PubChem ID:None

Physical property data

1. Character: colorless or off-white crystal^[1]

2. Melting point (℃): 66.4^[2]

3. Boiling point (℃): 238^[3]

4. Relative density (water=1): 1.84^[4]

5. Saturated vapor pressure (kPa): 1.47 (118.2℃) ^[5]

6. Octanol/water partition coefficient: 2.59~2.65 ^[6]

7. Solubility: Slightly soluble in water, soluble in ethanol, ether, chloroform, glacial acetic acid, etc. ^[7]

Toxicological data

1. Acute toxicity^[8] LD50: 523mg/kg (mouse oral)

2. Irritation No information yet

Ecological data

1. Ecotoxicity^[9]

LC50: 6.1mg/L (48h) (medaka)

IC50: 36mg/L (72h) (algae)

2. Biodegradability No data yet

3. Non-biodegradability No data yet

4. Bioconcentration ^[10] BCF: 8~12 (carp, exposure concentration 30ppb, exposure Time 6 weeks); 4.8~25 (carp, exposure concentration 3ppb, exposure time 6 weeks)

Molecular structure data

1. Molar refractive index: 35.82

2. Molar volume (cm³/mol): 104.0

3. Isotonic specific volume (90.2K ): 272.7

4. Surface tension (dyne/cm): 47.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.20

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: 2

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 66.9

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. TotalNumber of key units: 1

Properties and stability

1. Stability^[11] Stable

2. Incompatible substances^[12] Acid chlorides, acid anhydrides, strong oxidants

3. Conditions to avoid contact^[13] Heating

4..Polymerization hazard^[14] No polymerization

5. Decomposition products^[15] Hydrogen bromide

Storage method

Storage Precautions^[16] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Obtained by bromination of phenol. Add the bromine and carbon disulfide solutions to the phenol carbon disulfide solution, start adding it below 5°C, and finish adding it under stirring for 2 hours. Phenol and bromine are nearly equimolar ingredients. The reactants are distilled to remove carbon disulfide, then fractionated under reduced pressure, and the 145-150°C (3.32-3.99kPa) fraction is collected to obtain the product. Yield 80-84%.

Purpose

Used in organic synthesis and pharmaceutical industries, and also used as pesticides and disinfectants. ^[17]