(2-Chloro-3-fluorophenyl)boronic acid

HCID 22309459

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Basic information

CAS: 871329-52-1
Standard SMILES: OB(O)c1cccc(F)c1Cl
InChIKey: TYOGIUGNZOBBHE-UHFFFAOYSA-N
Molecular formula: C6H5BClFO2
Average molar mass: 174.37 g/mol
Monoisotopic mass: 174.0055157

Names & identifiers

Preferred name: (2-Chloro-3-fluorophenyl)boronic acid
IUPAC: (2-chloro-3-fluorophenyl)boronic acid
English name: 2-Chloro-3-fluorophenylboronic acid
Molecular formula: C6H5BClFO2
Molecular weight: 174.37

Names & synonyms

871329-52-1(2-chloro-3-fluorophenyl)boronic acidDTXSID30624591RefChem:205893DTXCID005753442-Chloro-3-fluorophenylboronic acidMFCD073637412-chloro-3-fluorophenyl boronic acid2-CHLORO-3-FLUOROBENZENEBORONIC ACID(2-Chloro-3-fluorophenyl)boronicacid(2-chloro-3-fluoro-phenyl)boronic acidSCHEMBL5308

Show more names

SKL1851-Borono-2-chloro-3-fluorobenzene2-Chloro-3-fluorobenzeneboronicacid95%2-Chloro-3-fluorobenzeneboronicacid98%2-Chloro-3-fluorophenylboronic acid, 97%,Boronic acid, B-(2-chloro-3-fluorophenyl)-(2-Chloro-3-fluorophenyl)boronic acid - [C11182]2-Chloro-3-fluorobenzeneboronic Acid (contains varying amounts of Anhydride)

SCHEMBL29469152TYOGIUGNZOBBHE-UHFFFAOYSA-NSBB0710912-chloro-3-fluoro-phenylboronic acid2-chloro-3-fluoro-benzeneboronic acidAKOS005255508AB30665AC-1249

Database identifiers

CAS: 871329-52-1
PubChem CID: 22309459
DTXSID: DTXSID30624591
EC Number: 640-475-7

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: 80 · 80-84
Boiling point: 313.4 · 313.4±52.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
pka: 7.2 · 7.20±0.58(Predicted)
form: Crystalline Powder
color: White
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C6H5BClFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,10-11H
InChIKey: TYOGIUGNZOBBHE-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(F)=C1Cl)(O)O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 26 · 26-39
Hazard Note: Irritant
HS Code: 29310099 · 29310099

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.