CAS 135145-90-3 2,5-Dichlorobenzeneboronic acid (HCID 2773371)

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Basic information

CAS: 135145-90-3
Standard SMILES: OB(O)c1cc(Cl)ccc1Cl
InChIKey: NNTFPBXQPOQRBT-UHFFFAOYSA-N
Molecular formula: C6H5BCl2O2
Average molar mass: 190.82 g/mol
Monoisotopic mass: 189.97596516

Names & identifiers

Preferred name: 2,5-Dichlorobenzeneboronic acid
IUPAC: (2,5-dichlorophenyl)boronic acid
English name: 2,5-Dichlorophenylboronic acid
Molecular formula: C6H5BCl2O2
Molecular weight: 190.82

Names & synonyms

2,5-Dichlorobenzeneboronic AcidRefChem:444331680-174-82,5-Dichlorophenylboronic acid135145-90-3(2,5-dichlorophenyl)boronic AcidBoronic acid, (2,5-dichlorophenyl)-MFCD018631822,5-dichlorophenyl boronic acid2,5-dichlorobenzene boronic acidAS-14905BP-12144

Show more names

AKOS BRN-0160CAS:135145-90-3RARECHEM AH PB 00972,5-Dichlorophenylbo2,5-Dichlorophenylboronic2,5-Dichlorophenylboronicaci2,5-Dichlorophenylboronic acid,97%

D3044EN300-282502,5-Dichlorophenylboronicacid(2,5-dichlorophenyl)boranediol2,5-DichloropheB-(2,5-Dichlorophenyl)boronic Acid; 2,5-Dichlorobenzeneboronic Acid; (2,5-Dichlorophenyl)boronic AcidBCP33014FT-0610301

Database identifiers

CAS: 135145-90-3
PubChem CID: 2773371
DTXSID: DTXSID00378413
EC Number: 680-174-8
Nikkaji: J2.460.633C

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 134

Physicochemical properties

Melting point: 150 °C · 150 °C(lit.)
Boiling point: 343.6 · 343.6±52.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Acetone (Slightly), Methanol (Slightly)
pka: 7.26 · 7.26±0.58(Predicted)
form: Powder
color: White to off-white
BRN: 4801290 · 4801290
InChI: 1S/C6H5BCl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
InChIKey: NNTFPBXQPOQRBT-UHFFFAOYSA-N
SMILES: OB(O)c1cc(Cl)ccc1Cl
CAS DataBase Reference: 135145 · 135145-90-3(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
Symbol(GHS): 7 · GHS07
Signal word: Warning

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 8 reports by companies from 5 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

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

UsesReactant for:• ;Regioselective iodination using silver salts1• ;Pd-catalyzed Suzuki-Miyaura coupling2• ;Rhodium(I)-catalyzed carbonylative cyclization of alkynes3• ;Copper catalyzed coupling reactions4

Usessuzuki reaction

Uses2,5-Dichlorophenylboronic Acid is a reactant in the synthesis of Dipeptidyl peptidase IV (DPP4) inhibitors for the treatment of type 2 diabetes.