Grundinformationen
- Standard-SMILES
Cc1ccc(B(O)O)cc1[N+](=O)[O-]- InChIKey
OASVXBRTNVFKFS-UHFFFAOYSA-N- Summenformel
- C7H8BNO4
- Durchschnittliche Molmasse
- 180,96 g/mol
- Monoisotopische Masse
- 181,0546379
Namen und Bezeichner
- Bevorzugter Name
- 4-Methyl-3-nitrobenzeneboronic acid
- IUPAC
- (4-methyl-3-nitrophenyl)boronic acid
- Englischer Name
- 4-Methyl-3-nitrophenylboronic acid
- Summenformel
- C7H8BNO4
- Molmasse
- 180.95
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
80500-27-2- PubChem CID
- 2773515
- DTXSID
DTXSID00378514- EC Number
- 672-692-8
- Nikkaji
- J534.128K
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 86,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 193
Physikochemische Eigenschaften
- Schmelzpunkt
- 265 · 265-270 °C (lit.)
- Siedepunkt
- 356.7 · 356.7±52.0 °C(Predicted)
- Dichte
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Löslichkeit
- soluble in Methanol,Acetone
- Aggregatzustand
- powder to crystal
- pka
- 7.19 · 7.19±0.10(Predicted)
- Farbe
- White to Light yellow to Light orange
- BRN
- 3279018 · 3279018
- InChI
- 1S/C7H8BNO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,10-11H,1H3
- InChIKey
- OASVXBRTNVFKFS-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1[N+]([O-])=O)B(O)O
- CAS Datenbank
- 80500 · 80500-27-2(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (14.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (71.4%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.;There are 3 notifications provided by 6 of 7 reports by companies with hazard statement code(s).;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
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29319090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37
- hazard_class
- IRRITANT
- Speicherklasse
- 13 - Non Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenReactant for:• ;Preparation of inhibitors of lactate dehydrogenase against cancer cell proliferation1• ;Suzuki-Miyaura coupling reactions2,3• ;Preparation of imidazothiazoles as iodide efflux inhibitors in thyrocytes4
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