m-Cyanbenzoesure

3-Cyanobenzoic acid

HCID 15875CAS 1877-72-1

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Grundinformationen

Standard-SMILES: N#Cc1cccc(C(=O)O)c1
InChIKey: GYLKKXHEIIFTJH-UHFFFAOYSA-N
Summenformel: C8H5NO2
Durchschnittliche Molmasse: 147,13 g/mol
Monoisotopische Masse: 147,0320284

Namen und Bezeichner

Bevorzugter Name: 3-Cyanobenzoic acid
IUPAC: 3-cyanobenzoic acid
Lokaler Name: m-Cyanbenzoesure
Englischer Name: 3-Cyanobenzoic acid
Summenformel: C8H5NO2
Molmasse: 147.13

Namen und Synonyme

3-CYANOBENZOIC ACID1877-72-1m-Cyanobenzoic acidBenzoic acid, 3-cyano-3-CarboxybenzonitrileBenzoic acid, m-cyano-m-CarboxybenzonitrileD2GC692D78UNII-D2GC692D78EINECS 217-511-1DTXSID00172074RefChem:93570

Weitere Namen anzeigen

3-cyanobenzoateRARECHEM AL BE 00513-Cyanobenzoic acid 98%3-Cyanobenzoic Acid >

DTXCID1094565217-511-1GYLKKXHEIIFTJH-UHFFFAOYSA-NInChI=1/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,113-Cyano-benzoic acidMFCD000024863-cyano benzoic acid3-Cyanobenzoic acid, 98%

Datenbank-Bezeichner

CAS: 1877-72-1
PubChem CID: 15875
DTXSID: DTXSID00172074
ChEMBL: CHEMBL66210
UNII: D2GC692D78
EC Number: 217-511-1
Nikkaji: J80.335I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
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

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.48

Physikochemische Eigenschaften

Schmelzpunkt: 220 · 220-224 °C (lit.)
Siedepunkt: 267.22 °C · 267.22°C (rough estimate)
Dichte: 1.3067 · 1.3067 (rough estimate)
Brechungsindex: 1.47 · 1.4700 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 3.6 · 3.60(at 25℃)
Farbe: White to almost white
BRN: 1862566 · 1862566
InChI: InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey: GYLKKXHEIIFTJH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C#N)=C1
CAS Datenbank: 1877 · 1877-72-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3-cyano-(1877-72-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 75 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-22
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Cyanobenzoic acid was used in the preparation of new Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers via in situ [2+3] cycloaddition reactions with NaN3 in the presence of Zn(II) and/or Co(II) salts under hydrothermal conditions. It was also used in the synthesis of three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (3-Hcnba = 3-cyanobenzoic acid).