3-(Trifluoromethyl)phenylboronic acid structure

3D Mol Similar

3-(Trifluoromethyl)phenylboronic acid

Iupac Name：[3-(trifluoromethyl)phenyl]boronic acid

CAS No.: 1423-26-3

Molecular Weight：189.928

Modify Date.: 2022-10-31 08:03

Introduction: suzuki reaction 3-(Trifluoromethyl)phenylboronic acidSupplier View more+

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1. Names and Identifiers

1.1 Name: 3-(Trifluoromethyl)phenylboronic acid
1.2 Synonyms: (3-(Trifluormomethyl)phenyl)boronic acid [1-(Trifluoromethyl)phenyl-3-yl]boronic acid 3-(Trifluoromethyl)benzeneboronic acid 3-Trifluoromethylphenylboronic acid B-[3-(Trifluoromethyl)phenyl]boronic acid Boronic acid, [3-(trifluoromethyl)phenyl]- Boronic acid, B-[3-(trifluoromethyl)phenyl]- Boronicacid, [3-(trifluoromethyl)phenyl]- (9CI) m-Tolueneboronic acid, a,a,a-trifluoro- (6CI,8CI) m-Tolueneboronic acid, α,α,α-trifluoro-

1.3 CAS No.: 1423-26-3

1.4 CID: 2734388

1.5 EINECS(EC#): 604-284-2

1.6 Molecular Formula: C7H6BF3O2 (isomer)

1.7 Inchi: InChI=1S/C7H6BF3O2/c9-7(10,11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H

1.8 InChkey: WOAORAPRPVIATR-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.36

2.1 Melting point: 163-166℃

2.1 Boiling point: 274.5°Cat760mmHg

2.1 Refractive index: 1.461

2.1 Flash Point: 119.8°C

2.1 Precise Quality: 190.04100

2.1 PSA: 40.46000

2.1 logP: 0.38520

2.1 Appearance: White to pale yellow powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: White to pale yellow powder

2.4 Color/Form: White to pale yellow

2.5 pKa: 7.55±0.10(Predicted)

2.6 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Usage: suzuki reaction 3-(Trifluoromethyl)phenylboronic acidSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S22;S24/25

4.1 Hazard Class: IRRITANT

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?Xi??
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-36-26?
S22: Do not breathe dust.?
S24/25: Avoid contact with skin and eyes.?
S36: Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
F: 10-21

4.2 Specification: The extinguishing agent of?3-(Trifluoromethyl)phenylboronic acid (CAS No.1423-26-3) are dry powder, foam, sand, carbon dioxide, water mist.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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)	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/\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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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

1423-26-3Total: 4 Synthesis Route

98-08-8 98 Suppliers

128796-39-4 268 Suppliers

1423-26-3 207 Suppliers

Literatures:
Journal of Organometallic Chemistry, , vol. 692, # 20 p. 4244 - 4250
Yield: null

401-78-5 264 Suppliers

1423-26-3 207 Suppliers

Literatures:
Alawode, Olajide E.; Naganaboina, Vijaya Kumar; Liyanage, Thakshila; Desper, John; Rayat, Sundeep Organic Letters, 2014 , vol. 16, # 5 p. 1494 - 1497
Yield: ~82%

368-49-0

1423-26-3 207 Suppliers

Literatures:
Tetrahedron Letters, , vol. 39, # 43 p. 7979 - 7982
Yield: null

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8. Precursor and Product

precursor:

98-08-8

401-78-5

73183-34-3

368-49-0

product :

366-04-1

721-37-9

635325-17-6

365426-92-2

397-28-4

325142-82-3

58686-69-4

195457-70-6

328081-53-4

22001-17-8

136562-59-9

384-87-2

844-04-2

401-81-0

75198-32-2

15386-94-4

872604-15-4

1584-58-3

23595-00-8

86967-67-1

346-99-6

4300-46-3

View all

9. Other Information

9.0 BRN: 6084746

9.1 Chemical Properties: White to pale yellow powder

9.2 Uses: suzuki reaction

10. Computational chemical data

Molecular Weight: 189.928g/mol
Molecular Formula: C₇H₆BF₃O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 190.0412941
Monoisotopic Mass: 190.0412941
Complexity: 172
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 40.5
Heavy Atom Count: 13
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: AAADcYJgMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGQAACAAADACAGBAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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(3-(trifluoromethyl)phenyl)boronic acid