2-Cyanobenzoic acid (HCID 138061)

Namen und Bezeichner

Bevorzugter Name: 2-Cyanobenzoic acid
IUPAC: 2-cyanobenzoic acid
Englischer Name: 2-Cyanobenzoic acid
Summenformel: C8H5NO2
Molmasse: 147.13

Namen und Synonyme

2-Cyanobenzoic acid3839-22-3DTXSID70191732NSC 193443RefChem:470721DTXCID10114223675-699-4o-Cyanobenzoic acidBenzoic acid, 2-cyano-2-CARBOXYBENZONITRILEMFCD00045796Cyanobenzoic acid

Weitere Namen anzeigen

RARECHEM AL BE 06982-Cyanobenzoic acid,97%2-Cyanobenzoic acid, 95% 1GR

NSC-1934432-CyanobenzoicAcido-Carboxybenzonitrile2-carboxy-benzonitrileTIMTEC-BB SBB008461Benzoic acid, 2-cyano- (9CI)2-cyano-benzoic acid2-Cyanobenzoic acid #

Datenbank-Bezeichner

CAS: 3839-22-3
PubChem CID: 138061
DTXSID: DTXSID70191732
UNII: 66C522DC4Q
EC Number: 675-699-4
Nikkaji: J79.864I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 203

Physikochemische Eigenschaften

Schmelzpunkt: 212 °C · 212 °C (lit.)
Siedepunkt: 341.9 · 341.9±25.0 °C(Predicted)
Dichte: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand: Liquid or Low Melting Solid
pka: 1 · pK1:3.14 (25°C)
Farbe: Clear colorless to light yellow or white to pale yellow
InChI: InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
InChIKey: DTNSDCJFTHMDAK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1C#N
CAS Datenbank: 3839 · 3839-22-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): 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 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (88.9%): 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 9 reports by companies from 6 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 (77.8%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (33.3%)；STOT SE 3 (88.9%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Cyanobenzoic acid has been used as reactant in the synthesis of T-box riboswitch antiterminator RNA-binding oxazolidinone derivatives, Benzoate modified β-cyclodextrin derivatives and Pyrrolo[1,2-f]triazines for use as JAK2 inhibitors. As a reactant involved in decarboxylation, decarboxylative halogenation and protodecarboxylation.