3D Mol Similar

3-Formylphenylboronic acid

: Iupac Name：(3-formylphenyl)boronic acid; CAS No.: 87199-16-4; Molecular Weight：149.94; Modify Date.: 2022-11-07 01:29; Introduction: 3-Formylphenylboronic acid can be used as reagent to study the effects of boronic acid on fluoride-selective chemosignaling behavior of merocyanine dye and as exciton-coupled CD probes for epigallocatechin gallate Biological inhibitor of γ-glutamyltranspeptidase. View more+

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1. Names and Identifiers

: 1.1 Name; 3-Formylphenylboronic acid; 1.2 Synonyms; (3-Formylbenzene)boronic acid 3-(DIHYDROXYBORYL)BENZALDEHYDE 3-BORONOBENZALDEHYDE 3-FORMYLBENZENEBORONIC ACID 3-Formylbenzeneboronic Acid (contains varying amounts of Anhydride) 3-FORMYLBORONIC ACID 3-Formylpenylboronic Acid 3-Formylphenylboronic acid AKOS BRN-0110 B-(3-Formylphenyl)boronic acid Benzeneboronic acid, m-formyl- Boronic acid, (3-formylphenyl)- Boronic acid, B-(3-forMylphenyl)- m-Formylphenylboronic acid; View all

1.3 CAS No.: 87199-16-4

1.4 CID: 2734356

1.5 EINECS(EC#): 000-000-0

1.6 Molecular Formula: C7H7BO3 (isomer)

1.7 Inchi: InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H

1.8 InChIkey: HJBGZJMKTOMQRR-UHFFFAOYSA-N

1.9 Canonical Smiles: B(C1=CC(=CC=C1)C=O)(O)O

1.10 Isomers Smiles: B(C1=CC(=CC=C1)C=O)(O)O

2. Properties

2.1 Density: 1.244

2.1 Melting point: 109-113℃

2.1 Boiling point: 354.388°C at 760 mmHg

2.1 Refractive index: 1.548

2.1 Flash Point: 168.128°C

2.1 Precise Quality: 150.04900

2.1 PSA: 57.53000

2.1 logP: -0.82110

2.1 Appearance: off-white cryst

2.2 Storage: Air Sensitive. Ambient temperatures.

2.3 Chemical Properties: Off-white Cryst

2.4 Color/Form: Pale-yellow to Yellow-brown Solid

2.5 pKa: 7.83±0.10(Predicted)

2.6 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Usage: 3-Formylphenylboronic acid can be used as reagent to study the effects of boronic acid on fluoride-selective chemosignaling behavior of merocyanine dye and as exciton-coupled CD probes for epigallocatechin gallate Biological inhibitor of γ-glutamyltranspeptidase.

4. Safety and Handling

4.1 Symbol: GHS05;

4.1 Hazard Codes: C

4.1 Signal Word: DANGER

4.1 Risk Statements: R34

4.1 Safety Statements: S22;S26;S36/37/39;S45

4.1 Hazard Declaration: H314

4.1 RIDADR: UN 3261

4.1 WGK Germany: 3

4.1 Sensitive: Air Sensitive

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

87199-16-4Total: 6 Synthesis Route

68578-52-9

87199-16-4 220 Suppliers

Literatures:
Meudt, Andreas; Scherer, Stefan; Vollmueller, Frank; Erbes, Michael Patent: US2004/49050 A1, 2004 ;
Yield: ~91%

79421-98-0

87199-16-4 220 Suppliers

Literatures:
B: B-Verb.13, 4.7.2.5, page 209 - 219
Yield: null

17789-14-9 42 Suppliers

87199-16-4 220 Suppliers

Literatures:
Chemical Communications, , vol. 46, # 15 p. 2677 - 2679
Yield: null

View all

8. Precursor and Product

precursor:

540777-53-5

79421-98-0

121-43-7

112626-62-7

480424-60-0

68578-52-9

17789-14-9

product :

604-53-5

1903-94-2

85553-53-3

380151-86-0

52315-08-9

85553-52-2

443776-76-9

116470-54-3

805250-50-4

39515-51-0

66855-92-3

1204-60-0

51761-07-0

131231-24-8

69605-90-9

150255-96-2

324751-00-0

14047-29-1

893743-08-3

21156-91-2

456-48-4

56432-20-3

52944-86-2

1000413-85-3

View all

9. Computational chemical data

Molecular Weight: 149.94g/mol
Molecular Formula: C₇H₇BO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 150.0488242
Monoisotopic Mass: 150.0488242
Complexity: 138
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 57.5
Heavy Atom Count: 11
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: AAADcYJgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGgAACAAADACgmAIwAIAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What are the downstream products of 3-Formylphenylboronic acid? Jul 01 2022
Although many chemical compounds are not commonly found in our daily lives and are only encountered by those in related industries, knowledge is endless. You can use your leisure time to explore more ..
What are the main chemical properties of 3-Formylphenylboronic acid? Jul 01 2022
3-Aminobenzyl alcohol, 3-Hydroxymethylphenylboronic acid ester, and 3-Hydroxymethylbenzonitrile all contain the component 3-Formylphenylboronic acid. Before making downstream products, it is necessary..
What is 3-Formylphenylboronic Acid and How is it Used in Medicine? Jun 23 2022
Medications are the preferred treatment for physical ailments, and they are composed of various chemical substances. One of the key components in many medications is 3-Formylphenylboronic acid. Before..
How is 3-Formylphenylboronic Acid Synthesized? May 09 2021
Background and Overview[1-2] 3-Formylphenylboronic acid is a light yellow solid and a type of aldehyde phenylboronic acid. In recent years, the use of the Suzuki coupling reaction for the synthesis of..

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3-Formylphenylboronic acid