4-Nitrophenylessigsure

(4-Nitrophenyl)acetic acid

HCID 4661CAS 104-03-0
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Grundinformationen

Standard-SMILES
O=C(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey
YBADLXQNJCMBKR-UHFFFAOYSA-N
Summenformel
C8H7NO4
Durchschnittliche Molmasse
181,15 g/mol
Monoisotopische Masse
181,0375077

Überblick

(4-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 para- position by a nitro group. It is a member of phenylacetic acids and a C-nitro compound. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate.

Namen und Bezeichner

Bevorzugter Name
(4-Nitrophenyl)acetic acid
IUPAC
2-(4-nitrophenyl)acetic acid
Lokaler Name
4-Nitrophenylessigsure
Englischer Name
4-Nitrophenylacetic acid
Summenformel
C8H7NO4
Molmasse
181.15

Namen und Synonyme

4-Nitrophenylacetic acid104-03-02-(4-NITROPHENYL)ACETIC ACIDp-nitrophenylacetic acid(4-Nitrophenyl)acetic acid4-Nitrobenzeneacetic acidBenzeneacetic acid, 4-nitro-2-(p-Nitrophenyl)acetic acidAcetic acid, (p-nitrophenyl)-KLB4P626REDTXSID6059289NSC-5398
Weitere Namen anzeigen
4-NITRO-A-TOLUIC ACIDparaNitro Phenyl Acetic Acid4-NitrophenylaceticRARECHEM AL BO 0237-Nitro-a-toluic acid4-Nitrobenzencaceticp-Nitro-α-toluicacidNitrophenylacetic aci
CHEBI:40443RefChem:858156DTXCID8032837203-168-52-(4-Nitrophenoxy)acetic acidMFCD000073834-nitrophenylacetate(4-Nitro-phenyl)-acetic acid

Datenbank-Bezeichner

CAS
104-03-0
PubChem CID
4661
DTXSID
DTXSID6059289
ChEBI
CHEBI:40443
UNII
KLB4P626RE
EC Number
203-168-5
Nikkaji
J10.498A、J714.504G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,4
Polarare Oberfläche (TPSA)
83,1 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
2
Schwere Atome
13

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesChemical shift
LogP1.54
Vapor Pressure0.0000291 [mmHg]
Physical DescriptionPale yellow solid; [Merck Index] Yellow powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt
150 · 150-155 °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
Aggregatzustand
Crystalline Powder

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (93.3%): 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 90 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 18-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16775

Benzeneacetic acid, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Nitrobenzene and Phenylacetic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (93.3%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 3077 9 / PGIII
hs_code
29163900
RTECS-Nr.
AJ1130010
risk_code
36/37/38

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzeneacetic acid, 4-nitro-: ACTIVE

Anwendungen

VerwendenIntermediate for dyestuffs, pharmaceuticals, penicillin precursors, local anesthetics.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A monocarboxylic acid that is phenylacetic acid carrying a nitro substituent at position 4.

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