4-Chloro-3-fluorophenylboronic Acid

HCID 2778656

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Basic information

CAS: 137504-86-0
Standard SMILES: OB(O)c1ccc(Cl)c(F)c1
InChIKey: CMJQIHGBUKZEHP-UHFFFAOYSA-N
Molecular formula: C6H5BClFO2
Average molar mass: 174.37 g/mol
Monoisotopic mass: 174.0055157

Names & identifiers

Preferred name: 4-Chloro-3-fluorophenylboronic Acid
IUPAC: (4-chloro-3-fluorophenyl)boronic acid
English name: 4-Chloro-3-fluorobenzeneboronic acid
Molecular formula: C6H5BClFO2
Molecular weight: 174.37

Names & synonyms

4-Chloro-3-fluorophenylboronic acid137504-86-0DTXSID70381055RefChem:291643DTXCID50332080675-622-4(4-chloro-3-fluorophenyl)boronic acid4-Chloro-3-fluorobenzeneboronic acidMFCD01319010Boronic acid, B-(4-chloro-3-fluorophenyl)-3-FLUORO-4-CHLOROPHENYLBORONIC ACID(4-chloro-3-fluoro-phenyl)boronic Acid

Show more names

AKOS BRN-0033BIO-FARMA BF0004494-Chloro-3-fluoroben4-Chloro-3-fluorobenzeneboronicacid98%4-CHLORO-3-FLUOROPHENYLBORONIC ACID 98%B-(3-Fluoro-4-chlorophenyl)boronic acid4-Chloro-3-fluorophenylboronic acid ,98%

4-Chloro-3-fluorophenylboronic acid (contains varying amounts of Anhydride)Boronic acid, (4-chloro-3-fluorophenyl)-B-(4-chloro-3-fluorophenyl)-boronic acidSCHEMBL310780orb2940042SCHEMBL29465759CMJQIHGBUKZEHP-UHFFFAOYSA-N4-chloro3-fluorophenylboronic acid

Database identifiers

CAS: 137504-86-0
PubChem CID: 2778656
DTXSID: DTXSID70381055
EC Number: 675-622-4
Nikkaji: J2.207.318D

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 198 · 198-204℃
Boiling point: 302.6 · 302.6±52.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 7.31 · 7.31±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C6H5BClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChIKey: CMJQIHGBUKZEHP-UHFFFAOYSA-N
SMILES: B(C1=CC=C(Cl)C(F)=C1)(O)O
CAS DataBase Reference: 137504 · 137504-86-0(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-41-37/38
Safety Statements: 26 · 26-36/37/39-36-39-60-37
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29319000 · 29319000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
hs_code: 29319000
risk_code: 36/37/38-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36-39-60-37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Description4-Chloro-3-fluorobenzeneboronic acid is a key building block in organic synthesis, commonly utilized in Suzuki-Miyaura cross-coupling reactions to form aryl-aryl bonds.

Usessuzuki reaction

Uses4-Chloro-3-fluorophenylboronic Acid is a useful synthetic compound.