2-Chlorbenzonitril

2-Chlorobenzonitrile

HCID 13391CAS 61593-47-3
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Grundinformationen

Standard-SMILES
N#Cc1ccccc1Cl
InChIKey
NHWQMJMIYICNBP-UHFFFAOYSA-N
Summenformel
C7H4ClN
Durchschnittliche Molmasse
137,56 g/mol
Monoisotopische Masse
137,00322681

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name
2-Chlorobenzonitrile
IUPAC
2-chlorobenzonitrile
Lokaler Name
2-Chlorbenzonitril
Englischer Name
2-Chlorobenzonitrile
Summenformel
C7H4ClN
Molmasse
137.57

Namen und Synonyme

2-Chlorobenzonitrile873-32-5Benzonitrile, 2-chloro-DTXSID5052593NSC-8438C8Z5NE7QXJDTXCID2031166RefChem:470388212-836-5O-CHLOROBENZONITRILEo-Chlorocyanobenzeneo-Cyanochlorobenzene
Weitere Namen anzeigen
2-Cl-PhCN2-ChlorobenzonorobenzonitriLO-chloronitrileISOLEUCINE, L-(P)2-Chlorbenzonitrilo-Chlorotolunitrile
Benzonitrile, o-chloro-o-Chlorbenzonitril2-chloro-benzonitrileChlorobenzonitrileOCBNNitril kyseliny o-chlorbenzooveMFCD000017792-chlorobenzenecarbonitrile

Datenbank-Bezeichner

CAS
61593-47-3、873-32-5
PubChem CID
13391
DTXSID
DTXSID5052593
ChEMBL
CHEMBL3248211
UNII
C8Z5NE7QXJ
EC Number
212-836-5
Nikkaji
J42.016F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2
Polarare Oberfläche (TPSA)
23,8 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
0
Schwere Atome
9

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesDensity
Physical DescriptionWhite crystalline powder; Slightly soluble in water; [MSDSonline]

Physikochemische Eigenschaften

Schmelzpunkt
43 · 43-46 °C(lit.)
Siedepunkt
232 °C · 232 °C(lit.)
Dichte
1 · 1,18 g/cm3
Brechungsindex
1.453 · 1.4530 (estimate)
Flammpunkt
227 °F · 227 °F
storage temp.
30 °C · Store below +30°C.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

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

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Benzonitrile, 2-chloro-

Commission Regulation No 844/2012

Status: Active Update: 09-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13245

2-Chlorobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn eye irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] See NITRILES.
Hazard Classes and Categories · 3 Einträge

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

Sicherheitsdaten

wgk
2
tsca
TSCA listed
ridadr
3439
hs_code
29269095
RTECS-Nr.
DI2625000
risk_code
21/22-36-21/22/23

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as an intermediate in the production of azo dyes; [Ullmann]
General Manufacturing InformationBenzonitrile, 2-chloro-: ACTIVE
Anwendungen · 1 Eintrag

Verwenden2-Chlorobenzonitrile is an activated aryl chloride that is commonly used in reactions that involve the Palladium-catalyzed direct arylation of heteroaromatics (e.g. 3-aminopicolinic acid [A627800]). 2-Chlorobenzonitrile and its substituted derivatives (e.g. 2,3-dichloro-6-nitrobenzonitrile [2112-22-3]) also have potential anti-inflammatory properties.

Darstellung · 1 Eintrag

synthetische2-chlorobenzonitrile is obtained by the reaction of o-chlorobenzoic acid and urea: o-chlorobenzoic acid, sulfamic acid and urea are mixed and heated to about 140℃ and melted, then reacted vigorously under stirring, and a large amount of gas is released, and the temperature automatically rises to 220-230℃ for 2h. Then it is cooled to below 15℃, filtered, and the solids obtained are washed with 3% ammonia and water to neutral, then dried and the finished products are obtained.

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Vorgelagerte Rohstoffe

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