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4-Carboxyphenylboronic acid structure
4-Carboxyphenylboronic acid structure

4-Carboxyphenylboronic acid

Iupac Name:4-boronobenzoic acid
CAS No.:14047-29-1
Molecular Weight:165.939
Introduction: 4-Carboxyphenylboronic acid is a highly versatile reagent. It is a reagent used in various reactions including condensation reactions with stabilizer chains at the surface of polystyrene latex, Suzuki coupling reactions, esterification, derivatization of polyvinylamine, synthesis of isotopically labeled mercury and functionalization of poly-SiNW for detection of dopamine. It is reagents used for Suzuki-Miyaura cross-coupling, induction of pH sensitivity on fluorescence lifetime of quantum dots by NIR fluorescent dyes, bio-supported palladium nanoparticles as phosphine-free catalyst for Suzuki reaction in water and Chan-Lam-type Copper (Cu)-catalyzed S-arylation with aryl boronic acids at room temperature. It is reagents used for the preparation of isoquinolones via regioselective Suzuki-Miyaura cross-coupling and tandem palladium-catalyzed intramolecular aminocarbonylation and annulation, amprenavir-based P1-substituted bi-aryl derivatives as ultra-potent HIV-1 protease inhibitors, phenols via visible-light initiated aerobic oxidative hydroxylation of arylboronic acids using air as oxidant catalyzed by Ruthenium (Ru)-complex, glucose sensitive boronic acid-bearing block copolymers, trisulfonated calixarene upper-rim sulfonamido derivatives and their complexation with the trimethyllysine epigenetic mark. It can also be used as a corrosion inhibitor for steel. View more+
1. Names and Identifiers
1.1 Name
4-Carboxyphenylboronic acid
1.2 Synonyms

4-(dihydroxyboranyl)benzoic acid 4-(Dihydroxyboronyl)benzoic acid, 4-Boronobenzoic acid 4-(Dihydroxyboryl)benzoic acid 4-Boronobenzoic acid 4-borono-benzoicaci 4-Carboxybenzeneboronic Acid AKOS BRN-0008 Benzoic acid, 4-borono- MFCD00151801 OTAVA-BB BB7110951390 p-Boronobenzoic acid p-Carboxybenzeneboronic acid P-CARBOXYPHENYLBORONIC ACID RARECHEM AH PB 0147 TIMTEC-BB SBB003899 ZERENEX ZX001647

1.3 CAS No.
14047-29-1
1.4 CID
312183
1.5 EINECS(EC#)
604-189-6
1.6 Molecular Formula
C7H7BO4 (isomer)
1.7 Inchi
InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
1.8 InChkey
SIAVMDKGVRXFAX-UHFFFAOYSA-N
1.9 Canonical Smiles
B(C1=CC=C(C=C1)C(=O)O)(O)O
1.10 Isomers Smiles
B(C1=CC=C(C=C1)C(=O)O)(O)O
2. Properties
3.1 Density
1.3
3.1 Melting point
238-240℃
3.1 Boiling point
325.1°Cat760mmHg
3.1 Refractive index
1.585
3.1 Flash Point
150.4°C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
166.04400
3.1 PSA
77.76000
3.1 logP
-0.93540
3.1 Appearance
odorless white - off-white powder
3.2 Chemical Properties
Off-white to light beige powder
3.3 Color/Form
Off-white to light beige
3.4 pKa
4.08±0.10(Predicted)
3.5 Water Solubility
Very soluble
3.6 Stability
Stable under normal temperatures and pressures.
3.7 StorageTemp
Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4.2 Usage
suzuki reaction
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26;S37/39
5.1 Hazard Class
IRRITANT
5.1 RIDADR
NONH for all modes of transport
5.1 WGK Germany
2
5.1 RTECS
CY8925000
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

8. Other Information
8.0 形态
Powder
8.1 BRN
3031088
8.2 Description
4-Carboxyphenylboronic acid is a highly versatile reagent. It is a reagent used in various reactions including condensation reactions with stabilizer chains at the surface of polystyrene latex, Suzuki coupling reactions, esterification, derivatization of polyvinylamine, synthesis of isotopically labeled mercury and functionalization of poly-SiNW for detection of dopamine. It is reagents used for Suzuki-Miyaura cross-coupling, induction of pH sensitivity on fluorescence lifetime of quantum dots by NIR fluorescent dyes, bio-supported palladium nanoparticles as phosphine-free catalyst for Suzuki reaction in water and Chan-Lam-type Copper (Cu)-catalyzed S-arylation with aryl boronic acids at room temperature. It is reagents used for the preparation of isoquinolones via regioselective Suzuki-Miyaura cross-coupling and tandem palladium-catalyzed intramolecular aminocarbonylation and annulation, amprenavir-based P1-substituted bi-aryl derivatives as ultra-potent HIV-1 protease inhibitors, phenols via visible-light initiated aerobic oxidative hydroxylation of arylboronic acids using air as oxidant catalyzed by Ruthenium (Ru)-complex, glucose sensitive boronic acid-bearing block copolymers, trisulfonated calixarene upper-rim sulfonamido derivatives and their complexation with the trimethyllysine epigenetic mark. It can also be used as a corrosion inhibitor for steel.
8.3 Reference
  1. Nam, N. D., et al. "A study of 4-carboxyphenylboronic acid as a corrosion inhibitor for steel in carbon dioxide containing environments." Corrosion Science 76.10(2013):257-266.
  2. Vollmueller, Frank, et al. "Cyclization of 4-carboxyphenylboronic acid with hydrazide derivative; hydrolysis; catalytic esterification." US, US 6197967 B1. 2001.
8.4 Chemical Properties
Off-white to light beige powder
8.5 Uses
suzuki reaction
8.6 Uses
Intermediates of Liquid Crystals
8.7 Reference
  1. Nam, N. D., et al. "A study of 4-carboxyphenylboronic acid as a corrosion inhibitor for steel in carbon dioxide containing environments." Corrosion Science 76.10(2013):257-266.
  2. Vollmueller, Frank, et al. "Cyclization of 4-carboxyphenylboronic acid with hydrazide derivative; hydrolysis; catalytic esterification." US, US 6197967 B1. 2001.
8.8 Uses
4-Carboxyphenylboronic acid is a reagent used in suzuki coupling reactions.
9. Computational chemical data
  • Molecular Weight:165.939g/mol
  • Molecular Formula:C7H7BO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:166.0437389
  • Monoisotopic Mass:166.0437389
  • Complexity:163
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.8
  • 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
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