6-(1-Bromoethyl)-4-chloro-5-fluoropyrimidine structure

3D Mol Similar

6-(1-Bromoethyl)-4-chloro-5-fluoropyrimidine

: Iupac Name：4-(1-bromoethyl)-6-chloro-5-fluoropyrimidine; CAS No.: 188416-28-6; Molecular Weight：239.47; Modify Date.: 2022-11-25 01:17

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 6-(1-Bromoethyl)-4-chloro-5-fluoropyrimidine; 1.2 Synonyms; 4-(1-Bromoethyl)-6-chloro-5-fluoropyrimidine 4-chloro-5-fluoro-6-(1-bromoethyl)-pyrimidine 6-(1-BroMoethyl)-4-c -6-chloro-5-fluoropyrimidine PyriMidine, 4-(1-broMoethyl)-6-chloro-5-fluoro- PyriMidine,4-(1-broMoethyl)-6-chloro-5-fluoro synthesis-14-001 Voriconazole impurity 3 (bromide) Voriconazole Impurity 4 Voriconazole Impurity 7; View all

1.3 CAS No.: 188416-28-6

1.4 CID: 10911633

1.5 Molecular Formula: C6H5BrClFN2 (isomer)

1.6 Inchi: InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3

1.7 InChIkey: AAESVRBYUDTWKH-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C1=C(C(=NC=N1)Cl)F)Br

1.9 Isomers Smiles: CC(C1=C(C(=NC=N1)Cl)F)Br

2. Properties

2.1 Density: 1.725

2.1 Boiling point: 257.8°Cat760mmHg

2.1 Refractive index: 1.556

2.1 Flash Point: 109.7°C

2.1 Precise Quality: 237.93100

2.1 PSA: 25.78000

2.1 logP: 2.72500

2.1 pKa: -2.62±0.35(Predicted)

2.2 StorageTemp: Sealed in dry,2-8°C

3. Safety and Handling

3.1 Hazard Declaration: H315

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Synthesis Route

188416-28-6Total: 3 Synthesis Route

137234-74-3 188 Suppliers

188416-28-6 116 Suppliers

Literatures:
VIAMET PHARMACEUTICALS, INC. Patent: WO2008/64311 A2, 2008 ; Location in patent: Page/Page column 148 ;
Yield: ~91%

137234-87-8 130 Suppliers

188416-28-6 116 Suppliers

Literatures:
Organic Process Research and Development, , vol. 5, # 1 p. 28 - 36
Yield: null

137234-85-6 6 Suppliers

188416-28-6 116 Suppliers

Literatures:
Organic Process Research and Development, , vol. 5, # 1 p. 28 - 36
Yield: null

6. Precursor and Product

precursor:

137234-85-6

137234-74-3

137234-87-8

product :

137234-62-9

188416-20-8

7. Computational chemical data

Molecular Weight: 239.47g/mol
Molecular Formula: C₆H₅BrClFN₂
Compound Is Canonicalized: True
XLogP3-AA: 2.3
Exact Mass: 237.93087
Monoisotopic Mass: 237.93087
Complexity: 138
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 25.8
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBjAQAEEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHQJAAAAByAqBFiwHkJYIEACgAQRhZACAgCkxBKABWCA4RjiAKAJB2sCEBAhogAJISDIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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9. Realated Product Infomation

188416-47-9 4-(1-BROMOETHYL)-5-FLUOROPYRIMIDINE

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