4-Nitroanisol

4-Nitroanisole

HCID 7485CAS 100-17-4

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Grundinformationen

Standard-SMILES: COc1ccc([N+](=O)[O-])cc1
InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Überblick

Para-Nitroanisole can cause cancer according to California Labor Code.

Namen und Bezeichner

Bevorzugter Name: 4-Nitroanisole
IUPAC: 1-methoxy-4-nitrobenzene
Lokaler Name: 4-Nitroanisol
Englischer Name: 4-Nitroanisole
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

4-Nitroanisole1-Methoxy-4-nitrobenzene100-17-4P-NITROANISOLE4-MethoxynitrobenzeneBenzene, 1-methoxy-4-nitro-p-MethoxynitrobenzeneAnisole, p-nitro-4-Nitrophenyl methyl ether4-Methoxy-1-nitrobenzene4-Nitro-1-methoxybenzeneMethyl 4-nitrophenyl ether

Weitere Namen anzeigen

Nitroanisole4-Nitroanisolp-NitroanisolPARA-NITROANISOLE4-Nitroanisole,98%p-nitro-anisol

p-NitromethoxybenzeneMethyl p-nitrophenyl etherG989Z7WOLHDTXSID9059208NSC-55074-NITROMETHOXYBENZENECHEBI:1911P-NITROBENZENE METHYL ETHER

Datenbank-Bezeichner

CAS: 100-17-4
PubChem CID: 7485
DTXSID: DTXSID9059208
ChEMBL: CHEMBL57537
ChEBI: CHEBI:1911
UNII: G989Z7WOLH
EC Number: 202-825-3
Nikkaji: J4.003G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 135

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.05

Vapor Pressure0.01 [mmHg]

Physical DescriptionSolid; [Merck Index] Beige crystalline solid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-53 °C
Siedepunkt: 260 °C · 260 °C
Dichte: 1.233 g/mL · 1.233 g/mL at 25 °C(lit.)
Brechungsindex: 1.503 · 1.5030 (estimate)
Flammpunkt: 130 °C · 130 °C
Aggregatzustand: Crystals
Wichte: 1.233 · 1.233
Farbe: Green to brown
Wasserlöslichkeit: 0.468 g/L · 0.468 g/L (20 ºC)
Merck: 14 · 14,6584
BRN: 1865361 · 1865361
Henry's Law Constant: 5 · 5.0×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Dielectric constant: 24 · 24.0(20℃)
Stabilität: Stable. Incompatible with strong oxidizing agents, strong bases.
InChI: 1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)[N+]([O-])=O
CAS Datenbank: 100 · 100-17-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-methoxy-4-nitro-(100-17-4)
EPA chemische Informationen: p-Nitroanisole (100-17-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 25% (3 of 12) of reports.

Warning

H341 (66.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzene, 1-methoxy-4-nitro-

Hazard Traits - Carcinogenicity

Other Safety InformationEvaluation - Benzene, 1-methoxy-4-nitro-

Hazards Summary · 1 Eintrag

Causes fatty liver degeneration in oral lethal-dose studies of mice; [RTECS] A strong oxidizing agent; May cause skin, eye, and mucous membrane irritation; [CAMEO] May cause irritation; May induce methemoglobinemia; [Sigma-Aldrich MSDS] See o-Nitroanisole.

DOT Hazard Classification · 4 Einträge

Nitroanisole, liquid

UN2730

Div 6.1 Poisonous materials (49 eCFR § 173.132)

PG III: the degree of danger presented by the material is minor

Hazard Classes and Categories · 4 Einträge

Muta. 2 (66.7%)

Self-reactive substances and mixtures - Type G

Carcinogenicity - Category 1B

Toxikologische Informationen

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Carcinogen Classification · 5 Einträge

para-Nitroanisole

Group 2B: Possibly carcinogenic to humans

Volume 123: (2020) Some Nitrobenzenes and Other Industrial Chemicals

2020 online

2018

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
ridadr: UN 3458 6.1/PG III (NITROANISOLES, SOLID)
hs_code: 29093090
RTECS-Nr.: BZ8800000
risk_code: 52/53-68
hazard_code: Xn
safety_code: 61-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Aquatic Chronic 3Carc. 2

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites4-nitroanisole has known human metabolites that include 4-Nitrophenol.

Verwendung und Herstellung

UsesUsed as a dye intermediate and for organic synthesis; [ChemIDplus]

General Manufacturing InformationBenzene, 1-methoxy-4-nitro-: ACTIVE

Anwendungen

Verwenden4-Nitroanisole is an intermediate in the manufacture of azo dyes. A toxic organic pollutant and a risk factor for urinary bladder cancer in humans.

Darstellung

synthetischeProduced from p-nitrochlorobenzene by methoxylation.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

4-Methoxy-anilin Chinolin-6-ol 6-Chinolylmethylether 3-IODO-4-METHOXYANILINE

Anbieter13 Anbieter

江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]

广东大小化工有限公司1866-171603 18666171603 · [email protected]

四川库利南科技有限公司400-1166-196 18981987031 · [email protected]

北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [email protected]

成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 4-nitroanisole is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group.