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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Chemical Auxiliary Agent
2,4-Dichlorobenzyl alcohol structure
2,4-Dichlorobenzyl alcohol structure

2,4-Dichlorobenzyl alcohol

Iupac Name:(2,4-dichlorophenyl)methanol
CAS No.: 1777-82-8
Molecular Weight:177.024
Modify Date.: 2022-11-24 14:26
Introduction:

white to light yellow crystal powdeChEBI: A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines.


2,4-dichlorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene.|Dichlorobenzyl alcohol is a mild antiseptic with a broad spectrum for bacterial and virus associated with mouth and throat infections. Dichlorobenzyl alcohol is considered as an active ingredient found in several marketed OTC products by Health Canada which has categorized this agent as an anatomical therapeutic chemical. On the other hand, dichlorobenzyl alcohol is categorized by the FDA in the inactive ingredient for approved drug products.

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1. Names and Identifiers
1.1 Name
2,4-Dichlorobenzyl alcohol
1.2 Synonyms

(2,4-Dichlorophenyl)methanol 2,4-dichlorbenzyl alcohol 2,4-DICHLOROBENZYLALCOHOL Benzenemethanol, 2,4-dichloro- Benzenemethanol,2,4-dichloro EINECS 217-210-5 MFCD00004606

1.3 CAS No.
1777-82-8
1.4 CID
15684
1.5 EINECS(EC#)
217-210-5
1.6 Molecular Formula
C7H6Cl2O (isomer)
1.7 Inchi
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
1.8 InChIkey
DBHODFSFBXJZNY-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=C(C=C1Cl)Cl)CO
1.10 Isomers Smiles
C1=CC(=C(C=C1Cl)Cl)CO
2. Properties
2.1 Density
1.392 g/cm3
2.1 Melting point
57-60℃
2.1 Boiling point
150℃ (25 torr)
2.1 Refractive index
1.5756 (estimate)
2.1 Flash Point
115 °C
2.1 Precise Quality
175.98000
2.1 PSA
20.23000
2.1 logP
2.48570
2.1 Solubility
1g/l
2.2 Appearance
White - light yellow crystals
2.3 Storage
Ambient temperatures.
2.4 Chemical Properties
white to light yellow crystal powde
2.5 pKa
13.60±0.10(Predicted)
2.6 Water Solubility
soluble in water, methanol and chloroform.
2.7 Stability
Stable under normal temperatures and pressures.
2.8 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
3.1 Definition
ChEBI: A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. 2,4-Dichlorobenzyl alcohol Preparation Products And Raw materials Preparation Products
3.2 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 212 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 212 companies. For more detailed information, please visit ECHA C&L website

Of the 8 notification(s) provided by 211 of 212 companies with hazard statement code(s):

H318 (36.02%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H332 (32.23%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H412 (95.26%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P271, P273, P280, P304+P312, P304+P340, P305+P351+P338, P310, P312, and P501
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3.3 Usage
An surgical antiseptic.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H318
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261, P271, P273, P280, P304+P312, P304+P340, P305+P351+P338, P310, P312, P501
4.1 WGK Germany
2
4.1 RTECS
DO0890000
4.1 Safety
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:24/25
24/25:Avoid contact with skin and eyes
WGK Germany:2
Hazard Note:Irritant
HS Code:29062900
4.2 Specification

The IUPAC name of 2,4-Dichlorobenzyl alcohol is (2,4-dichlorophenyl)methanol. With the CAS registry number 1777-82-8, it is also named as Benzenemethanol, 2,4-dichloro-. The product's categories are Benzhydrols, Benzyl & Special Alcohols; Alcohols; C7 to C8; Oxygen Compounds. It is white to light yellow crystal powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.53; (6)ACD/BCF (pH 7.4): 29.53; (7)ACD/KOC (pH 5.5): 392.64; (8)ACD/KOC (pH 7.4): 392.64; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 42.49 cm3; (14)Molar Volume: 127.1 cm3; (15)Polarizability: 16.84×10-24 cm3; (16)Surface Tension: 46.7 dyne/cm; (17)Enthalpy of Vaporization: 53.5 kJ/mol; (18)Vapour Pressure: 0.00382 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 175.97957; (21)MonoIsotopic Mass: 175.97957; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 10; (24)Complexity: 108.

Preparation of 2,4-Dichlorobenzyl alcohol: It can be obtained by 2,4-dichloro-benzaldehyde. This reaction needs reagent NiCl2 and NaBH4 and solvent tetrahydrofuran at temperature of 20 °C. The reaction time is 5 min. The yield is 81 %.

Uses of 2,4-Dichlorobenzyl alcohol: It is used as pharmaceutical intermediate. And it can react with 3-chloro-quinoxalin-2-ylamineto get 3-(2,4-dichloro-benzyloxy)-quinoxalin-2-ylamine. This reaction which is Etherification needs reagent NaH and solvent dioxane by heating. The reaction time is 1 hours. The yield is 31%. 

 

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(Cl)ccc1CO
2. InChI:InChI=1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
3. InChIKey:DBHODFSFBXJZNY-UHFFFAOYAI

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Merck
14,3060
9.1 BRN
1448652
9.2 Chemical Properties
white to light yellow crystal powde
9.3 Uses
An surgical antiseptic.
9.4 Definition
ChEBI: A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines.
9.5 Usage
2,4-Dichlorobenzyl alcohol is an antiseptic found in commercially available throat lozenges. Also used deactivate Respiratory syncytial virus and SARS-Cov.
9.6 Absorption
Dichlorobenzyl alcohol is released almost immediately from its formulation and reaches peak concentration after 3-4 minutes. The concentration in saliva after 120 minutes represents about 50% of the administered dose.|In preclinical trials, dermal administration of dichlorobenzyl alcohol results in renal elimination of 90% of the administered dose. After metabolism, dichlorobenzyl alcohol is excreted in the urine.|This pharmacokinetic property has not been fully studied.
9.7 Metabolism
Dichlorobenzyl alcohol is metabolized in the liver to form hippuric acid.
9.8 Biological Half Life
This pharmacokinetic property has not been fully studied.
9.9 Mesh Entry Terms
dichlorobenzyl alcohol
9.10 Use Classification
Cosmetics -> Preservative
10. Computational chemical data
  • Molecular Weight: 177.024g/mol
  • Molecular Formula: C7H6Cl2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 175.9795702
  • Monoisotopic Mass: 175.9795702
  • Complexity: 108
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 20.2
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBgIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAKgmCIwAIAAAgCAAiBCAAACAAAgBQAIiAAACogINiKBExCAcAAkwAEImAeAwCAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==
11. Question & Answer
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