CAS 164014-95-3 (2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid (HCID 2776178)

Substructure search Find similar structures

Basic information

CAS: 164014-95-3
Standard SMILES: OB(O)c1ccc2c(c1)OCCO2
InChIKey: SQDUGGGBJXULJR-UHFFFAOYSA-N
Molecular formula: C8H9BO4
Average molar mass: 179.97 g/mol
Monoisotopic mass: 180.0593889

Names & identifiers

Preferred name: (2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid
IUPAC: 2,3-dihydro-1,4-benzodioxin-6-ylboronic acid
English name: 1,4-Benzodioxane-6-boronic acid
Molecular formula: C8H9BO4
Molecular weight: 179.97

Names & synonyms

(2,3-dihydro-1,4-benzodioxin-6-yl)boronic acidRefChem:394491625-755-91,4-Benzodioxane-6-boronic acid164014-95-32,3-dihydro-1,4-benzodioxin-6-ylboronic acid(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)boronic acidMFCD01009696Boronic acid, B-(2,3-dihydro-1,4-benzodioxin-6-yl)-BORONIC ACID, (2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-1,4-Benzodioxan-6-boronic acid3,4-(ethylenedioxy)benzeneboronic acid

Show more names

2,3-Dihydro-1,4-benzodiox4-Bromo-2,28-diaminopyridine1,4-Benzodioxane-6-boronicaci3,4-(Ethylenedioxy)phenylboronic6-(1,4-Benzodioxanyl)boronic acidBenzo-1,4-dioxane-6-boronic acid,(1,4-BENZODIOXAN-6-YL)BORONIC ACIDBenzo[d][1,3]dioxane-6-boronic acid

1,4-Benzodioxane-6-boronicacid2,3-dihydro-1,4-(benzodioxin-6-yl)boronic acidSCHEMBL121851orb2940004DTXSID00379869SQDUGGGBJXULJR-UHFFFAOYSA-N3,4-ethylenedioxyphenylboronic acidALBB-012243

Properties

Computed structural properties

Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 187 °C · 187 °C
Boiling point: 361 · 361.0±52.0 °C(Predicted)
Density: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder
pka: 8.52 · 8.52±0.20(Predicted)
color: white to off-white
BRN: 7478648 · 7478648
InChI: InChI=1S/C8H9BO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5,10-11H,3-4H2
InChIKey: SQDUGGGBJXULJR-UHFFFAOYSA-N
SMILES: B(C1=CC=C2OCCOC2=C1)(O)O
CAS DataBase Reference: 164014 · 164014-95-3(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: No
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant involved in:Addition reactions with 1,8-naphthyridine N-oxidesIodocyclization and palladium-catalyzed coupling reactions for synthesis of pyranoquinolinesSuzuki coupling reactions for synthesis of combretastatin analogsSuzuki-Miyaura coupling reactions for synthesis of aryl-substituted oxabenzindoles and methanobenzindolesPalladium-catalyzed oxyarylation of Heck reaction intermediatesC-H functionalization of quinones