3'-Nitroacetanilid

3-Nitroacetanilide

HCID 31206

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Grundinformationen

CAS: 122-28-1
Standard-SMILES: CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: KFTYNYHJHKCRKU-UHFFFAOYSA-N
Summenformel: C8H8N2O3
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,05349212

Namen und Bezeichner

Bevorzugter Name: 3-Nitroacetanilide
IUPAC: N-(3-nitrophenyl)acetamide
Lokaler Name: 3'-Nitroacetanilid
Englischer Name: 3'-Nitroacetanilide
Summenformel: C8H8N2O3
Molmasse: 180.16

Namen und Synonyme

3-NitroacetanilideRefChem:90472N-(3-NITROPHENYL)ACETAMIDE122-28-13'-Nitroacetanilidem-NitroacetanilideN-Acetyl-m-nitroanilineAcetanilide, 3'-nitro-Acetamide, N-(3-nitrophenyl)-3-Nitro-N-acetylanilineMFCD00017015EINECS 204-532-6

Weitere Namen anzeigen

acetanilide,3’-nitro-Meta Nitro Acetanilide3'-Nitroacetanilide>3-Nitro-N-acetylaniline

QGH8S22NBPDTXSID5059539HMS2614A20NSC-1314NSC99339NSC-99339STK257092MS-1807

Datenbank-Bezeichner

CAS: 122-28-1
PubChem CID: 31206
DTXSID: DTXSID5059539
ChEMBL: CHEMBL1568017
UNII: QGH8S22NBP
EC Number: 204-532-6
Nikkaji: J96.165E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 74,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 212

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDiamagnetic susceptibility

LogP1.47

Physikochemische Eigenschaften

Schmelzpunkt: 154 · 154-158 °C(lit.)
Siedepunkt: 312.97 °C · 312.97°C (rough estimate)
Dichte: 1.34 · 1.340
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: almost transparency in hot Methanol
Aggregatzustand: powder to crystal
pka: 14.2 · 14.20±0.70(Predicted)
Farbe: White to Light yellow to Green
Merck: 14 · 14,6580
BRN: 2211961 · 2211961
InChI: 1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey: KFTYNYHJHKCRKU-UHFFFAOYSA-N
SMILES: CC(=O)Nc1cccc(c1)[N+]([O-])=O
CAS Datenbank: 122 · 122-28-1(CAS DataBase Reference)
EPA chemische Informationen: Acetamide, N-(3-nitrophenyl)- (122-28-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationAcetamide, N-(3-nitrophenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29242990
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetamide, N-(3-nitrophenyl)-: ACTIVE

Anwendungen

Verwendenm-Nitroacetanilide is a useful building block used in a variety of synthetic applications, such as the preparation of chalcones and N-chloroamines.