2-Nitrophenylessigsure

(2-Nitrophenyl)acetic acid

HCID 77337CAS 3740-52-1

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Grundinformationen

Standard-SMILES: O=C(O)Cc1ccccc1[N+](=O)[O-]
InChIKey: WMUZDBZPDLHUMW-UHFFFAOYSA-N
Summenformel: C8H7NO4
Durchschnittliche Molmasse: 181,15 g/mol
Monoisotopische Masse: 181,0375077

Überblick

(2-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the ortho- position by a nitro group. It is a member of phenylacetic acids and a C-nitro compound. It is functionally related to a nitrobenzene and a phenylacetic acid.

Namen und Bezeichner

Bevorzugter Name: (2-Nitrophenyl)acetic acid
IUPAC: 2-(2-nitrophenyl)acetic acid
Lokaler Name: 2-Nitrophenylessigsure
Englischer Name: 2-Nitrophenylacetic acid
Summenformel: C8H7NO4
Molmasse: 181.15

Namen und Synonyme

2-Nitrophenylacetic acid3740-52-12-(2-nitrophenyl)acetic acido-Nitrophenylacetic acid(2-Nitrophenyl)acetic acidBenzeneacetic acid, 2-nitro-2-Nitrobenzeneacetic acid2-(o-Nitrophenyl)acetic acidAcetic acid, (o-nitrophenyl)-(ortho-Nitrophenyl)acetic acid05TN0SUY38DTXSID0063157

Weitere Namen anzeigen

RARECHEM AL BO 0228NITROPHENYLACETICACIDBenzocaine Impurity 132-Nitrophenylessigsαure2-nitro-benzeneaceticaci2-nitrobenzeneaceticacid(2-Nitrophenly)AceticAcid

NSC-16624CHEBI:187870RefChem:88744DTXCID8039324223-128-0MFCD00007190(2-Nitro-phenyl)-acetic acidCCRIS 2336

Datenbank-Bezeichner

CAS: 3740-52-1
PubChem CID: 77337
DTXSID: DTXSID0063157
ChEBI: CHEBI:187870
UNII: 05TN0SUY38
EC Number: 223-128-0
Nikkaji: J27.572G、J714.505E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 211

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesChemical shift

Physical DescriptionPale yellow odorless crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 137 · 137-140 °C (lit.)
Siedepunkt: 314.24 °C · 314.24°C (rough estimate)
Dichte: 1.4283 · 1.4283 (rough estimate)
Brechungsindex: 1.5468 · 1.5468 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4 · 4(at 25℃)
Aggregatzustand: Crystalline Powder
Farbe: Yellow to beige
BRN: 1959243 · 1959243
InChI: InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey: WMUZDBZPDLHUMW-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1[N+]([O-])=O
CAS Datenbank: 3740 · 3740-52-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzeneacetic acid, 2-nitro-(3740-52-1)
EPA chemische Informationen: 2 · 2-Nitrophenylacetic acid (3740-52-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzeneacetic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Suspected mutagen; [Alfa Aesar MSDS] See Nitrobenzene. See Phenylacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163900
RTECS-Nr.: AJ1130000
risk_code: 36/37/38-68
Toxizität: mmo-sat 500 mg/plate MUREAV 170,11,86
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzeneacetic acid, 2-nitro-: INACTIVE

Anwendungen

Verwenden2-Nitrophenylacetic acid was used as an internal standard in the determination of the theophylline solubilizer salicylamide-O-acetic acid.