3D Mol Similar

3-Chlorophenylboronic acid

Iupac Name：(3-chlorophenyl)boronic acid

CAS No.: 63503-60-6

Molecular Weight：156.372

Modify Date.: 2022-10-31 13:28

Introduction: suzuki reaction 3-Chlorophenylboronic acidSupplier View more+

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1. Names and Identifiers

1.1 Name: 3-Chlorophenylboronic acid
1.2 Synonyms: (3-Chlorophenyl)boronic acid (m-Chlorophenyl)boronic acid 3-CHLOROBENZENEBORONIC ACID 3-Chlorophenylboornic acid 3-CHLOROPHENYLBORNIC ACID 3-Chlorophenylboronic B-(3-chlorophenyl)-boronic acid Benzeneboronicacid, m-chloro- (6CI,7CI) Boronic acid, (3-chlorophenyl)- (9CI) m-Chlorobenzeneboronic acid RARECHEM AH PB 0179

1.3 CAS No.: 63503-60-6

1.4 CID: 2734323

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

1.6 Molecular Formula: C6H6BClO2 (isomer)

1.7 Inchi: InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H

1.8 InChkey: SDEAGACSNFSZCU-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.32

2.1 Melting point: 185-189℃

2.1 Boiling point: 311.4 oC at 760 mmHg

2.1 Refractive index: 1.557?

2.1 Flash Point: 142.1oC

2.1 Precise Quality: 156.01500

2.1 PSA: 40.46000

2.1 logP: 0.01980

2.1 Appearance: white to light yellow-green crystalline powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to light yellow-green crystalline powder or

2.4 Color/Form: White to Yellow Solid

2.5 pKa: 7.55±0.10(Predicted)

2.6 Water Solubility: Slightly soluble in water. soluble in ether, tetrahydrofuran,, dimethyl sulfoxide, dimethyl formamide, methanol.

2.7 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Usage: suzuki reaction 3-Chlorophenylboronic acidSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Class: IRRITANT

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled
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/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

63503-60-6Total: 5 Synthesis Route

625-99-0 94 Suppliers

63503-60-6 224 Suppliers

Literatures:
Journal of the Chemical Society [Section] C: Organic, , p. 566 - 571
Yield: null

108-37-2 112 Suppliers

63503-60-6 224 Suppliers

Literatures:
Organic Letters, , vol. 7, # 21 p. 4757 - 4759
Yield: null

36229-42-2 22 Suppliers

63503-60-6 224 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 56, p. 937,938, 941
Yield: null

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7. Precursor and Product

precursor:

36229-42-2

13283-31-3

625-99-0

108-37-2

product :

635305-47-4

2050-67-1

2051-61-8

625-99-0

90839-68-2

718640-78-9

108-43-0

952-22-7

1016-78-0

168619-06-5

3296-06-8

92973-26-7

108-42-9

41019-44-7

928713-22-8

932-78-5

3840-17-3

108-37-2

121-73-3

73178-79-7

View all

8. Other Information

8.0 Usage: It is employed as a reactant involved in 1,4-conjugate addition reactions with ethenesulfonamides to form arylethanesulfonamides, Suzuki-Miyaura reactions with dibromotrifluoromethylbenzene, cross-coupling reactions with diazoesters3 or potassium cyanate. It is involved in the synthesis of biarylketones and phthalides and synthesis of inhibitors including PDE4 inhibitors6 among others.

9. Computational chemical data

Molecular Weight: 156.372g/mol
Molecular Formula: C₆H₆BClO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 156.0149373
Monoisotopic Mass: 156.0149373
Complexity: 110
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 40.5
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: AAADcYJgMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGAIACAAACAKAECAwAIAAAACAACBCAAACAAAgBQAIiAAAAogIICKBExCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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3-Chlorophenylboronic acid 63503-60-6 RARECHEM AH PB 0179