m-Hydroxybenzonitril

3-Cyanophenol

HCID 13394CAS 873-62-1

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Grundinformationen

Standard-SMILES: N#Cc1cccc(O)c1
InChIKey: SGHBRHKBCLLVCI-UHFFFAOYSA-N
Summenformel: C7H5NO
Durchschnittliche Molmasse: 119,12 g/mol
Monoisotopische Masse: 119,03711378

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 3-Cyanophenol
IUPAC: 3-hydroxybenzonitrile
Lokaler Name: m-Hydroxybenzonitril
Englischer Name: 3-Cyanophenol
Summenformel: C7H5NO
Molmasse: 119.12

Namen und Synonyme

3-Cyanophenol3-Hydroxybenzonitrile873-62-1m-HydroxybenzonitrileM-CYANOPHENOLBenzonitrile, 3-hydroxy-NSC-60108DTXSID10236272P2Q3H42P95RefChem:93572DTXCID10158763212-845-4

Weitere Namen anzeigen

AKOS B0041113-Cyanophenol>3-Cyanophenol,97%3-CYANOPHENOL 97%3-Cyanophenol ,99%

MFCD00002252Benzonitrile, m-hydroxy-3-oxidanylbenzenecarbonitrile3-cyano phenol3-cyano-phenolEINECS 212-845-43-hydroxy benzonitrile3-Hydroxy-benzonitrile

Datenbank-Bezeichner

CAS: 873-62-1
PubChem CID: 13394
DTXSID: DTXSID10236272
ChEMBL: CHEMBL294016
UNII: P2Q3H42P95
EC Number: 212-845-4
Nikkaji: J5.189F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 44 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 135

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-81 °C(lit.)
Siedepunkt: 222.38 °C · 222.38°C (rough estimate)
Dichte: 1.1871 · 1.1871 (rough estimate)
Brechungsindex: 1.58 · 1.5800 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 8.61 · 8.61(at 25℃)
Farbe: Almost white to light brown
Wasserlöslichkeit: Slightly soluble in water.
BRN: 2041515 · 2041515
Henry's Law Constant: 4 · 4.0×104 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
InChIKey: SGHBRHKBCLLVCI-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(O)=C1
CAS Datenbank: 873 · 873-62-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Hydroxybenzoic acid nitrile(873-62-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 2
ridadr: 3276
hs_code: 29089990
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36-45-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Hydroxybenzonitrile, is an intermediate that can be used for the synthesis of new Serotonin 5-HT1A receptor agonists having antinociceptive activity in vivo.