2-Butyl-4-chloro-5-formylimidazole
- Iupac Name：2-butyl-5-chloro-1H-imidazole-4-carbaldehyde
- CAS No.: 83857-96-9
- Molecular Weight：186.639
- Modify Date.: 2022-11-22 15:44
- Introduction: 2-Butyl-4-chloro-5-formylimidazole is used for preparation of N-(biphenylylmethyl)imidazoles as angiotensin II antagonists
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1. Names and Identifiers
- 1.1 Name
- 2-Butyl-4-chloro-5-formylimidazole
- 1.2 Synonyms
1H-Imidazole-4-carboxaldehyde, 2-butyl-5-chloro- 2-Butyl-4(5)-chloro-5(4)imidazolecarboxaldehyde 2-Butyl-4(5)-chloro-5(4)-Imidazolecarboxaldehyde 2-BUTYL-4-CHLORO 5-FORMYL IMIDAZOLE 2-butyl-4-chloro-1H-imidazole-5-carbaldehyde 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde 2-BUTYL-4-CHLORO-5-FORMYLIMIDAZLOE 2-BUTYL-4-CHLORO-5-IMIDAZOLECARBOXALDEHYDE (BCFI) 2-Butyl-4-chloroimidazole-5-carbaldehyde 2-Butyl-4-chloroimidazole-5-carboxaldehyde 2-Butyl-5(4)-chloro-4(5)-Imidazolecarboxaldehyde 2-BUTYL-5-CHLORO-1H-IMIDAGOLE 2-BUTYL-5-CHLORO-1H-IMIDAGOLE- 2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde 2-butyl-5-chloro-3H-imidazole-4-carbaldehyde 2-Butyl-5-chloro-4-formylimidazole 2-Butyl-5-formyl-4-chloroimidazole 2-n-Butyl-4(5)-Chloro-1H-Imidazole-5(4)-Carboxaldehyde 2-N-BUTYL-4(5)-CHLORO-1H-IMIDAZOLE-5(4)-CARBOXALDEHYDE (INTERMEDIATE OF LOSARTAN) 2-n-butyl-4-chloro-1H-imidazole-5-carboxaldehyde 2-n-Butyl-4-chloro-5-formylimidazloe 2-N-BUTYL-4-CHLORO-5-FORMYLIMIDAZOLE 2-n-butyl-4-chloroimidazole-5-carboxaldehyde 2-N-BUTYL-5-CHLORO-4-FORMYL IMIDAZOLE EINECS 410-260-0 MFCD01934396 T5M CNJ B4 DG EVH T5M CNJ B4 DVH EG
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- 1.3 CAS No.
- 83857-96-9
- 1.4 CID
- 55176
- 1.5 EINECS(EC#)
- 410-260-0; 617-494-4
- 1.6 Molecular Formula
- C8H11ClN2O (isomer)
- 1.7 Inchi
- InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)
- 1.8 InChIkey
- JLVIHQCWASNXCK-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCCC1=NC(=C(N1)Cl)C=O
- 1.10 Isomers Smiles
- CCCCC1=NC(=C(N1)Cl)C=O
2. Properties
- 2.1 Density
- 1.24
- 2.1 Melting point
- 97-100℃
- 2.1 Boiling point
- 384.1oC at 760 mmHg
- 2.1 Refractive index
- 1.568
- 2.1 Flash Point
- 186.1oC
- 2.1 Precise Quality
- 186.05600
- 2.1 PSA
- 45.75000
- 2.1 logP
- 2.21820
- 2.1 Solubility
- slightly soluble
- 2.2 Appearance
- Yellow Solid
- 2.3 Chemical Properties
- 2-Butyl-4-chloro-5-formylimidazole is Yellow Solid
- 2.4 pKa
- 8.87±0.10(Predicted)
- 2.5 Water Solubility
- slightly soluble
- 2.6 StorageTemp
- Inert atmosphere,2-8°C
3. Use and Manufacturing
- 3.1 GHS Classification
- Signal: Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, and P501
- 3.2 Usage
- 2-Butyl-4-chloro-5-formylimidazole is used for preparation of N-(biphenylylmethyl)imidazoles as angiotensin II antagonists
4. Safety and Handling
- 4.1 Symbol
- GHS07, GHS09
- 4.1 Hazard Codes
- Xi
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R43;R51/53
- 4.1 Safety Statements
- S24;S37;S61
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- IRRITANT
- 4.1 Hazard Declaration
- H317-H411
- 4.1 RIDADR
- UN 3077
- 4.1 Caution Statement
- P280
- 4.1 WGK Germany
- 2
- 4.1 Safety
-
Hazard Codes: 
Xi
N
Risk Statements: 43-51/53
R43: May cause sensitization by skin contact
R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements: 24-37-61
S24: Avoid contact with skin
S37: Wear suitable gloves
S61: Avoid release to the environment. Refer to special instructions / safety data sheets
RIDADR: UN 3077 9/PG 3
WGK Germany: 2
Hazard Note: Irritant
HazardClass: IRRITANT
- 4.2 Specification
-
2-Butyl-4-chloro-5-formylimidazole (CAS NO.83857-96-9) is also called as 2-Butyl-5-chloroimidazole-4-carboxaldehyde ; 2-Butyl-4-chloro-imidazole-5-carbaldehyde ; 2-Butyl-5-chloro-1h-imidazole-4-carboxaldehyde ; 2-Butyl-4-chloro-1h-imidazole-5-carbaldehyde ; 2-Butyl-4-chloro-1h-imidazole-5-carboxaldehyde ; 2-Butyl-4-chloro-5-formylimidazole . 2-Butyl-4-chloro-5-formylimidazole (CAS NO.83857-96-9) is hygroscopic, it should be stored in dry and ventilated warehouse, and shall not be stored with poison.
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin sensitization, Category 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Warning |
| Hazard statement(s) | H317 May cause an allergic skin reaction H411 Toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
83857-96-9Total: 19 Synthesis Route
8. Other Information
- 8.0 Chemical Properties
- 2-Butyl-4-chloro-5-formylimidazole is Yellow Solid
- 8.1 Uses
- 2-Butyl-4-chloro-5-formylimidazole is used for preparation of N-(biphenylylmethyl)imidazoles as angiotensin II antagonists
- 8.2 Uses
-
2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde may be used in the preparation of the following symmetrical esters of dialkyl 4-(2-butyl-5-chloro-1H-imidazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate:
- dimethyl 4-(2-butyl-5-chloro-1H-imidazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- diethyl 4-(2-butyl-5-chloro-1H-imidazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- diisopropyl 4-(2-butyl-5-chloro-1Himidazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- diisobutyl 4-(2-butyl-5-chloro-1H-imidazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- di-tert-butyl 4-(2-butyl-5-chloro-1Himidazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- bis(2-methoxyethyl) 4-(2-butyl-5-chloro-1Himidazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
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9. Computational chemical data
- Molecular Weight: 186.639g/mol
- Molecular Formula: C8H11ClN2O
- Compound Is Canonicalized: True
- XLogP3-AA: 2.5
- Exact Mass: 186.0559907
- Monoisotopic Mass: 186.0559907
- Complexity: 154
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 45.8
- Heavy Atom Count: 12
- 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: AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIQAAAACAqhlyIDkBbJkACoAQ5w5AAAgC2HFKABEQGwUkCASApAiCBUAIAIEALABGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10. Question & Answer
-
Introduction With the development of human society and changes in people's living habits, as well as the aging population, the number of people with hypertension is increasing year by year. Hypertensi..
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