2-Formylthiophene-4-boronic acid

HCID 11084115CAS 175592-59-3

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Grundinformationen

Standard-SMILES: O=Cc1cc(B(O)O)cs1
InChIKey: ZCUFJAORCNFWOF-UHFFFAOYSA-N
Summenformel: C5H5BO3S
Durchschnittliche Molmasse: 155,97 g/mol
Monoisotopische Masse: 156,0052454

Namen und Bezeichner

Bevorzugter Name: 2-Formylthiophene-4-boronic acid
IUPAC: (5-formylthiophen-3-yl)boronic acid
Englischer Name: 2-Formylthiophene-4-boronic acid
Summenformel: C5H5BO3S
Molmasse: 155.97

Namen und Synonyme

2-formylthiophene-4-boronic acid175592-59-3(5-formylthiophen-3-yl)boronic Acid5-Formylthiophene-3-boronic acid5-Formylthiophen-3-ylboronic acid(5-formyl-3-thienyl)boronic acidMFCD03002365Boronic acid, B-(5-formyl-3-thienyl)-2-FORMYL-4-THIOPHENEBORONIC ACID5-formyl-3-thiopheneboronic acid5-FORMYLTHIOPHEN-3-BORONIC ACIDSCHEMBL8831

Weitere Namen anzeigen

AKOS BRN-0508RARECHEM AH PB 01755-ForMyl-3-thienylboronic acid2-FORMYL-THIENYL-4-BORONIC ACID(2-Formylthien-4-yl)boronic acid(2-Formylthiophen-4-yl)boronic acid

2-formyl-4-thiopheneboronicacid5-Formylthiophen-3-ylboronicacidDTXSID70454556ZCUFJAORCNFWOF-UHFFFAOYSA-N2-formyl thiophene-4-boronic acid5-Formyl-thiophene-3-boronic acidAHA59259SBB066383

Datenbank-Bezeichner

CAS: 175592-59-3
PubChem CID: 11084115
DTXSID: DTXSID70454556
EC Number: 691-947-4
Nikkaji: J1.085.492J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 85,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Schmelzpunkt: 270 · 270-272°C
Siedepunkt: 395.1 · 395.1±52.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: solid
pka: 7.55 · 7.55±0.10(Predicted)
Farbe: Beige
Wasserlöslichkeit: Slightly soluble in water.
InChI: 1S/C5H5BO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H
InChIKey: ZCUFJAORCNFWOF-UHFFFAOYSA-N
SMILES: OB(O)c1csc(C=O)c1
CAS Datenbank: 175592 · 175592-59-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (88.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): 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, P317, 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 45 reports by companies from 5 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Acute Tox. 4 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (88.9%)；STOT SE 3 (97.8%)