3,4,5-Trifluorophenylboronic acid

Iupac Name：(3,4,5-trifluorophenyl)boronic acid

CAS No.：143418-49-9

EINECS(EC#)： 604-355-8

Molecular Weight：175.901

Molecular Formula：C6H4BF3O2 (isomer)

1. Names and Identifiers

1.1 Synonyms: (3,4,5-trifluorophenyl)boranediol (3,4,5-trifluorophenyl)boronic acid (3,4,5-trifluoro-phenyl)-boronic acid 143418-49-9 3 pound not4 pound not5-trifluorophenyl boronic acid 3,4,5-Trifluophenylboronic acid 3,4,5-trifluorobenzene boronic acid 3,4,5-trifluorobenzeneboronic acid 3,4,5-Trifluorobenzeneboronic acid 97% 3,4,5-Trifluorobenzeneboronicacid97% 3,4,5-trifluorophenyl boronic acid 3,4,5-TRIFLUOROPHENYLBORONIC ACID 3,4,5-trifluoro-phenylboronic acid 3,4,5-TRIFLUOROPHENYLBORONIC ACID MIN 96% HPLC 3,4,5-TRIFLUOROPHENYLBORONIC ACID, 95+% 3,4,5-Trifluorophenylboronic Aicd 3,4,5-trifluorophenylboronicacid 3,4,5-trifluorphenylboronic acid 418T499 4CH-013289 A11792 AB0005150 AB1004720 AB10760 AC1MC1NW AC1Q714O AC-5392 ACMC-209cqj ACN-S003971 ACT05033 AK-33272 AKOS BRN-0138 AKOS004116551 AM20060172 AN-11018 ANW-20777 AS04991 BCP22735 BCP9000265 BM157 boronic acid, (3,4,5-trifluorophenyl)- Boronic acid, B-(3,4,5-trifluorophenyl)- BR-33272 CS-D1006 CT-126 CTK0H4600 DB-028244 DTXSID60370438 ec 604-355-8 EN300-53326 FT-0084855 FT-0614138 FT-0657731 GS-6729 I01-1639 I01-6046 JSP002547 KS-000001F4 KSC174M0B LS10966 mfcd02093069 MFCD02093069 (97+%) MOLPORT-000-139-891 NCGC00249510-01 OR002572 PubChem2340 Q-101276 RL01787 RP17431 RTC-061009 RTC-069306 SBB089100 SC-01083 SCHEMBL177479 ST2407945 ST50405615 SY007885 TC-061009 TL8000953 TRA0060595 UHDDEIOYXFXNNJ-UHFFFAOYSA-N ZINC169743309

1.2 Inchi: InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H

1.3 InChkey: UHDDEIOYXFXNNJ-UHFFFAOYSA-N

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

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

2. 3D Conformer

3. Properties

3.1 Appearance: tan powder

3.2 Density: 1.44

3.3 Melting Point: 290-295℃

3.4 Boiling Point: 263.6 oC at 760 mmHg

3.5 Vapour: 0.00513mmHg at 25°C

3.6 Refractive Index: 1,423-1,425

3.7 Flash Point: 113.2 oC

3.8 Solubility: 18.43g/l

3.9 HS Code: 29163990

4. Safety and Handling

4.1 Hazard Codes: Xi

4.2 Risk Statements: R36/37/38

4.3 Safety Statements: S26;S37/39

4.4 HazardClass: IRRITANT

4.5 Safety: Hazard Codes:?N, Xn,?Xi
Risk Statements: 51/53-36-22-36/37/38?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R36:Irritating to eyes.?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 61-26-37/39-36?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39:Wear suitable gloves and eye/face protection.?
S36:Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant
HazardClass: IRRITANT

4.6 Transport: 3077

4.7 Specification: ?3,4,5-Trifluorophenylboronic acid (CAS NO.143418-49-9) is also named as 3,4,5-Trifluorobenzeneboronic acid ;?1-Bromo-3,4,5-trifluorobenzene ;?3,4,5-Trifluorophenyl Boronic Acid ;?Boronic acid, B-(3,4,5-trifluorophenyl)- .?3,4,5-Trifluorophenylboronic acid (CAS NO.143418-49-9) is tan powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

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	none
Response	none
Storage	none
Disposal	none

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

143418-49-9Total: 3 Synthesis Route

138526-69-9 247 Suppliers

143418-49-9 257 Suppliers

Literatures:
EP1191008 A1, ; Page 71 ;
Yield: null

121-43-7 109 Suppliers

138526-69-9 247 Suppliers

143418-49-9 257 Suppliers

Literatures:
Zeitschrift fur Anorganische und Allgemeine Chemie, , vol. 628, # 13 p. 2827 - 2833
Yield: null

223440-94-6 2 Suppliers

7732-18-5 245 Suppliers

143418-49-9 257 Suppliers

Literatures:
Zeitschrift fur Anorganische und Allgemeine Chemie, , vol. 628, # 13 p. 2827 - 2833
Yield: null

8. Precursor and Product

precursor:

138526-69-9

223440-94-6

121-43-7

7732-18-5

product :

915416-45-4

223440-94-6

1489-53-8

9. Computational chemical data

Molecular Weight：175.901g/mol
Molecular Formula：C₆H₄BF₃O₂
Compound Is Canonicalized：True
Exact Mass：176.026
Monoisotopic Mass：176.026
Complexity：146
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：40.5A^2
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： AAADcYJgMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGQAACAAACACAEAgwAIAAAACA ACBCAAACAAAgAAAAiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==

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