CAS 122775-35-3 3,4-Dimethoxyphenylboronic acid (HCID 2734702)

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Basic information

CAS: 122775-35-3
Standard SMILES: COc1ccc(B(O)O)cc1OC
InChIKey: RCVDPBFUMYUKPB-UHFFFAOYSA-N
Molecular formula: C8H11BO4
Average molar mass: 181.98 g/mol
Monoisotopic mass: 182.07503923

Names & identifiers

Preferred name: 3,4-Dimethoxyphenylboronic acid
IUPAC: (3,4-dimethoxyphenyl)boronic acid
English name: 3,4-Dimethoxyphenylboronic acid
Molecular formula: C8H11BO4
Molecular weight: 181.98

Names & synonyms

3,4-Dimethoxyphenylboronic acid122775-35-3DTXSID00370452RefChem:91189DTXCID80321487679-694-8(3,4-dimethoxyphenyl)boronic acid3,4-Dimethoxybenzeneboronic AcidMFCD01074574(3,4-dimethoxyphenyl)boranediolBoronic acid, B-(3,4-dimethoxyphenyl)-4,5-dimethoxyphenylboronic acid

Show more names

AKOS BRN-0064RARECHEM AH PB 01093,4-Dimethoxyphenylboronic3,4-Dimethoxy boronic acid4-DiMethoxyphenylboronic acid3,4-DimethoxyphenylboronicAci

(3,4-dimethoxyphenyl)-boronic acidD3512EN300-52543Boronicacid, (3,4-dimethoxyphenyl)-Boronic acid, (3,4-dimethoxyphenyl)-3,4-Dimethoxyphenylboronicacid3,4-Dimethoxyphenylboronic aicd3, 4-dimethoxyphenylboronic acid

Database identifiers

CAS: 122775-35-3
PubChem CID: 2734702
DTXSID: DTXSID00370452
ChEMBL: CHEMBL349942
EC Number: 679-694-8
Nikkaji: J1.082.420F

Properties

Computed structural properties

Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 245 · 245-250 °C (lit.)
Boiling point: 336.7 · 336.7±52.0 °C(Predicted)
Density: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Powder and Granules
pka: 8.48 · 8.48±0.10(Predicted)
color: White to light beige
Water Solubility: 25 g/L · 25 g/L
BRN: 5334877 · 5334877
InChI: InChI=1S/C8H11BO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5,10-11H,1-2H3
InChIKey: RCVDPBFUMYUKPB-UHFFFAOYSA-N
SMILES: B(C1=CC=C(OC)C(OC)=C1)(O)O
CAS DataBase Reference: 122775 · 122775-35-3(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

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 36 reports by companies from 6 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: 29319090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 37/39-26-36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 2 items

Usessuzuki reaction

Uses3,4-Dimethoxyphenylboronic acid can be used:As a substrate in the cross-coupling reaction with 5,7-dichloropyrido[4,3-d]pyrimidine catalyzed by palladium.As a starting material for the synthesis of buflavine 1, a natural alkaloid.In one of the key synthetic steps for the preparation of lipidated malarial glycosylphosphatidylinositols (GPI) disaccharide.To prepare 3,3″,4,4″-tetramethoxy-1,1′:4′,1″-terphenyl by reacting with 1,4-dibromobenzene using Pd catalyst.