2-Chlor-4-nitrobenzoesure

2-Chloro-4-nitrobenzoic acid

HCID 7448CAS 99-60-5

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: QAYNSPOKTRVZRC-UHFFFAOYSA-N
Summenformel: C7H4ClNO4
Durchschnittliche Molmasse: 201,56 g/mol
Monoisotopische Masse: 200,98288529

Überblick

has antiviral and antineoplastic activity; structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-4-nitrobenzoic acid
IUPAC: 2-chloro-4-nitrobenzoic acid
Lokaler Name: 2-Chlor-4-nitrobenzoesure
Englischer Name: 2-Chloro-4-nitrobenzoic acid
Summenformel: C7H4ClNO4
Molmasse: 201.56

Namen und Synonyme

2-CHLORO-4-NITROBENZOIC ACID99-60-5Benzoic acid, 2-chloro-4-nitro-NSC-150AI3-334262NCV59M7PSDTXSID2059198RefChem:86261DTXCID5049108202-771-04-nitro-2-chlorobenzoic acidMFCD00007209

Weitere Namen anzeigen

2-chloro-4-nitro-benzoicaci2,4-CNBAClc6h3(no2)coohRARECHEM AL BO 0521TIMTEC-BB SBB0004032-Chloro-4-nitrobenz2-chloro-4-nitrobenzoicoro-4-nitrobenzoic Acid

NSC 150Kyselina 2-chloro-4-nitrobenzoova2-chloro-4-nitro-benzoic acidNSC150UNII-2NCV59M7PS4-nitro-2-chloro-benzoic acidSCHEMBL3024416AF-407/05487048

Datenbank-Bezeichner

CAS: 99-60-5
PubChem CID: 7448
DTXSID: DTXSID2059198
ChEMBL: CHEMBL4160413
UNII: 2NCV59M7PS
EC Number: 202-771-0
Nikkaji: J41.196E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 227

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP2.19

Physikochemische Eigenschaften

Schmelzpunkt: 136 · 136-140 °C(lit.)
Siedepunkt: 160.5 °C · 160.5°C (rough estimate)
Dichte: 1.5719 · 1.5719 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 1 · pK1: 1.96 (25°C)
Farbe: Light yellow to light green
Wasserlöslichkeit: 1 g/L · 1 g/L (20 ºC)
BRN: 1912836 · 1912836
InChI: InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: QAYNSPOKTRVZRC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1Cl
CAS Datenbank: 99 · 99-60-5(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2-chloro-4-nitro- (99-60-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2-Chloro-4-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163900
RTECS-Nr.: DG5425000
risk_code: 36/37/38-41-37/38
hazard_code: Xi
safety_code: 26-36

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2-chloro-4-nitro-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenThe active pharmaceutical ingredient 2-chloro-4-nitrobenzoic acid (2c4n) is a potentially novel therapy for immunodeficiency diseases as an anti-viral and anti-cancer agent and is a dimorph in the solid state. 2c4n is a historically significant compound from a polymorphic point of view, as it was one of the samples used by Ebert and Gottlieb to show that polymorphs can be identified or differentiated through their IR spectra back in 1952[1].