Benzoic acid, 3-cyano-, methyl ester

HCID 83554CAS 13531-48-1

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(C#N)c1
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
Summenformel: C9H7NO2
Durchschnittliche Molmasse: 161,16 g/mol
Monoisotopische Masse: 161,04767846

Überblick

Methyl 3-cyanobenzoate is a benzoate ester.

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 3-cyano-, methyl ester
IUPAC: methyl 3-cyanobenzoate
Englischer Name: Methyl 3-cyanobenzoate
Summenformel: C9H7NO2
Molmasse: 161.16

Namen und Synonyme

methyl 3-cyanobenzoateBenzoic acid, 3-cyano-, methyl esterMethyl m-cyanobenzoateDTXSID4065521RefChem:118401DTXCID5034307620-003-6InChI=1/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H13531-48-13-Cyanobenzoic acid methyl esterMFCD00220156methyl-3-cyanobenzoate

Weitere Namen anzeigen

RARECHEM AL BF 0051Mehyl3-Cyanobenzaldehyde2,7-Naphthyridin-1(6H)-oneMethyl 3-cyanobenzoate, 95+%3-cyano-benzoicacimethylester3-Cyanobenzok Acid Methyl Ester

3-cyano-benzoic acid methyl esterMETHYL3-CYANOBENZOATEMethyl 3-Cyanobenzoate; Methyl m-Cyanobenzoate; m-Cyanobenzoic Acid Methyl Ester; 3-(Methoxycarbonyl)benzonitrile;SCHEMBL600403-CN-C6H4-COOCH3orb3030454SCHEMBL4286586SCHEMBL4292695

Datenbank-Bezeichner

CAS: 13531-48-1
PubChem CID: 83554
DTXSID: DTXSID4065521
ChEBI: CHEBI:194897
UNII: T4FQ47T45F
EC Number: 620-003-6
Nikkaji: J378.587D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 50,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 216

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 58 °C · 58 °C
Siedepunkt: 267.2 · 267.2±23.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C#N)=C1
LogP: 1.82 · 1.82
CAS Datenbank: 13531 · 13531-48-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-CN-C6H4-COOCH3(13531-48-1)
EPA chemische Informationen: 3 · Benzoic acid, 3-cyano-, methyl ester (13531-48-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 14-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27433

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: UN3439
hs_code: 2916399090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: 6.1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3-cyano-, methyl ester: INACTIVE

Anwendungen · 1 Eintrag

Verwenden3-Cyanobenzoic Acid Methyl Ester, is an intermediate for the synthesis of 3-Carbamoylbenzoic Acid Derivatives as Inhibitors of Human Apurinic/Apyrimidinic Endonuclease 1 (APE1). It can also be used for the preparation of 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt (F596070).