3D Mol Similar

2-Bromo-6-fluorobenzaldehyde

: Iupac Name：2-bromo-6-fluorobenzaldehyde; CAS No.: 360575-28-6; Molecular Weight：203.01; Modify Date.: 2022-11-22 17:53; Introduction:
2-Bromo-6-fluorobenzaldehyde, with the chemical formula C7H4BrFO and CAS registry number 360575-28-6, is a compound known for its applications in various chemical processes. This pale yellow solid, also referred to as 2-Bromo-6-fluorobenzaldehyde, is characterized by its bromine and fluorine functional groups. It is commonly used as a building block in organic synthesis, offering a versatile platform for the introduction of bromine and fluorine moieties into different molecules. This compound has been studied for its potential use in pharmaceutical and agrochemical industries due to its unique properties. Further research is being conducted to explore its potential applications in the development of new drugs and crop protection agents.
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1. Names and Identifiers

: 1.1 Name; 2-Bromo-6-fluorobenzaldehyde; 1.2 Synonyms; 2-Bromo-6-fL 2-BROMO-6-FLUOROBENZALDEHYDE 2-BROMO-6-FLUOROBENZALDEHYDE CAS: 360575-28-6 2-BROMO-6-FLUOROBENZENECARBALDEHYDE Structure Search 2-Bromo-4-fluorobenzaldehyde

1.3 CAS No.: 360575-28-6

1.4 CID: 22473977

1.5 EINECS(EC#): 1592732-453-0

1.6 Molecular Formula: C7H4BrFO (isomer)

1.7 Inchi: InChI=1S/C7H4BrFO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H

1.8 InChIkey: PJNILWKRAKKEQM-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C(=C1)Br)C=O)F

1.10 Isomers Smiles: C1=CC(=C(C(=C1)Br)C=O)F

2. Properties

2.1 Density: 1.671 /cm³

2.1 Melting point: 45-48°C

2.1 Boiling point: 228.49 °C at 760 mmHg

2.1 Refractive index: 1.585

2.1 Flash Point: 45-48°C

2.1 Precise Quality: 201.94300

2.1 PSA: 17.07000

2.1 logP: 2.40070

2.1 Appearance: Solid

2.2 Storage: Keep Cold. Light Sensitive. Store under Nitrogen.

2.3 Water Solubility: Slightly soluble in water.

3. Safety and Handling

3.1 Symbol: GHS07;

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: 22-36/37/38

3.1 Safety Statements: 26-36

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H302; H315; H319; H335

3.1 RIDADR: UN 3335

3.1 Caution Statement: P261; P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. 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	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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/\u2026if 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

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Other Information

6.0 Usage: It is a important raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.

7. Computational chemical data

Molecular Weight: 203.01g/mol
Molecular Formula: C₇H₄BrFO
Compound Is Canonicalized: True
XLogP3-AA: 2.2
Exact Mass: 201.94296
Monoisotopic Mass: 201.94296
Complexity: 129
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 17.1
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: AAADcYBgIQAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwBAAAABrACgmAowAIAAAACIAihSgAACAAAkAAQIiAEAAOgIIDKAFRCAIQAggAAIixcIiACOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

8. Question & Answer

What are the applications of 2-Bromo-6-fluorobenzaldehyde? Jul 31 2022
Background and overview[1] 2-Bromo-6-fluorobenzaldehyde is an important pharmaceutical intermediate. The patent WO2006071047A1 is named 2-Bromo-6-fluorobenzaldehyde. Cariporide, which is synthesized f..

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2-Bromo-6-fluorobenzaldehyde