Benzo(B)Thiophene-2-Boronic Acid (HCID 2359)

Names & identifiers

Preferred name: Benzo(B)Thiophene-2-Boronic Acid
IUPAC: 1-benzothiophen-2-ylboronic acid
English name: Benzo[b]thien-2-ylboronic acid
Molecular formula: C8H7BO2S
Molecular weight: 178.02

Names & synonyms

98437-23-1benzo[b]thiophen-2-ylboronic acid2-benzothienylboronic acidBENZO[B]THIOPHENE-2-BORONIC ACIDBenzothiophene-2-boronic acidbenzo(b)thiophene-2-boronic acidThianaphthene-2-boronic acidSME05QG1FJBenzo(B)thiophen-2-ylboronic acid(1-benzothiophen-2-yl)boronic acidDTXSID80274363RefChem:565173

Show more names

Benzo1-BENZOTHIOPHENE-2-BORONIC ACIDBenzothien-2-yl Boronic AcidBenzo[b]thiophen-2-boronic acid

DTXCID50225842671-850-31-Benzothiophen-2-ylboronic acid1-benzothien-2-ylboronic acidBenzo[b]thiophene-2-ylboronic AcidBENZO[B]THIEN-2-YLBORONIC ACIDMFCD01075674Benzothiophen-2-ylboronic acid

Database identifiers

CAS: 98437-23-1
PubChem CID: 2359
DTXSID: DTXSID80274363
ChEMBL: CHEMBL34964
UNII: SME05QG1FJ
EC Number: 671-850-3
Nikkaji: J920.026F

Properties

Computed structural properties

Topological polar surface area: 68.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 254 · 254-256 °C
Boiling point: 390.2 · 390.2±34.0 °C(Predicted)
Density: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: soluble in Tetrahydrofuran
form: Powder
pka: 6.99 · 6.99±0.30(Predicted)
color: White to off-white
Water Solubility: Insoluble in water.
BRN: 1637924 · 1637924
InChI: InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N
SMILES: B(C1SC2=CC=CC=C2C=1)(O)O
CAS DataBase Reference: 98437 · 98437-23-1(CAS DataBase Reference)
FDA UNII: 5 QG1FJ · SME05QG1FJ
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H412
Precautionary statements: 264 · P264-P270-P273-P301+P312-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 37 · 37/39-26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (91.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (91.7%)；Eye Irrit. 2A (91.7%)；STOT SE 3 (83.3%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29349990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 37/39-26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H412
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3
Precautionary statements: P264-P270-P273-P301+P312-P501

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationEndogenous substances and drugs that inhibit or block the activity of BETA-LACTAMASES.

Applications · 4 items

UsesThianaphthene-2-boronic Acid is used in the preparation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors.

Usessuzuki reaction

UsesThianaphthene-2-boronic Acid is used in the preparation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors.

UsesReactant involved in:PDE4 inhibitorsChemoselective modification of oncolytic adenovirusSynthesis of phosphorescent sensor for quantification of copper(II) ionUV promoted phenanthridine synthesesPreparation of CYP11B1 inhibitors for treatment of cortisol dependent diseasesSuzuki-Miyaura cross-coupling reactions