CAS 213211-69-9 (2-Ethoxyphenyl)boronic acid (HCID 2734902)

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Basic information

CAS: 213211-69-9
Standard SMILES: CCOc1ccccc1B(O)O
InChIKey: DGFCTCGCMKEILT-UHFFFAOYSA-N
Molecular formula: C8H11BO3
Average molar mass: 165.98 g/mol
Monoisotopic mass: 166.08012461

Names & identifiers

Preferred name: (2-Ethoxyphenyl)boronic acid
IUPAC: (2-ethoxyphenyl)boronic acid
English name: 2-ETHOXYPHENYLBORONIC ACID
Molecular formula: C8H11BO3
Molecular weight: 165.98

Names & synonyms

(2-ethoxyphenyl)boronic acidRefChem:395758680-122-42-Ethoxyphenylboronic acid213211-69-92-Ethoxybenzeneboronic AcidBoronic acid, (2-ethoxyphenyl)-MFCD006740272-Ethoxyphenylboronicacid2-ethoxy phenyl boronic acidSCHEMBL22704AKOS000264850

Show more names

TF5022ST5407383AKOS BRN-0068455520_ALDRICH2-EthoxyphenyLCAS:213211-69-9RARECHEM AH PB 01492-ETHOXYPHENYLBORONIEthoxyphenylboronic acid

CS-W016068AB06922GS-6248SY017780E0723EN300-3076142-(Ethoxy)benzeneboronic acidAM86753

Database identifiers

CAS: 213211-69-9
PubChem CID: 2734902
DTXSID: DTXSID10370564
EC Number: 680-122-4
Nikkaji: J1.604.868B

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 97 · 97-102 °C(lit.)
Boiling point: 328.8 · 328.8±44.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 8.57 · 8.57±0.58(Predicted)
form: Crystalline Powder or Crystals
color: White to off-white
InChI: 1S/C8H11BO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey: DGFCTCGCMKEILT-UHFFFAOYSA-N
SMILES: CCOc1ccccc1B(O)O
CAS DataBase Reference: 213211 · 213211-69-9(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 37/39-26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Usessuzuki reaction

UsesReactant involved in Suzuki-Miyaura cross-coupling reactions for synthesis of pyridines and pyrimidines, reactions of bromo-N-methylpyrrole, or synthesis of diarylbenzophenonesReactant involved in:Ipso-amidation with nitrilesStudies of the effect of biaryl phosphine ligand structure on C-N and C-C bond formationOxidative coupling via C-H arylation