4-Nitrophenethylalkohol

4-Nitrophenethyl alcohol

HCID 7494CAS 100-27-6

Grundinformationen

Standard-SMILES
O=[N+]([O-])c1ccc(CCO)cc1
InChIKey
IKMXRUOZUUKSON-UHFFFAOYSA-N
Summenformel
C8H9NO3
Durchschnittliche Molmasse
167,16 g/mol
Monoisotopische Masse
167,05824315

Namen und Bezeichner

Bevorzugter Name
4-Nitrophenethyl alcohol
IUPAC
2-(4-nitrophenyl)ethanol
Lokaler Name
4-Nitrophenethylalkohol
Englischer Name
4-Nitrobenzeneethanol
Summenformel
C8H9NO3
Molmasse
167.16

Namen und Synonyme

4-Nitrophenethyl alcohol100-27-62-(4-Nitrophenyl)ethanolBenzeneethanol, 4-nitro-P-NITROPHENETHYL ALCOHOLCCRIS 6079DTXSID7025764EINECS 202-835-8NSC 55519BRN 1866148AI3-36320DTXCID305764
Weitere Namen anzeigen
AKOS 90322AURORA KA-7063p-Nitrophenylethanol4-nitrobenzeneethanol4-nitro-benzeneethano4-NITRO PHENYL ETHANOL4-NITROBENETHYL ALCOHOL
4-06-00-03083 (Beilstein Handbook Reference)RefChem:1000754-NITROPHENETHANOLP-NITROPHENYLETHYL ALCOHOL1-(2-HYDROXYETHYL)-4-NITROBENZENE202-835-8IKMXRUOZUUKSON-UHFFFAOYSA-NInChI=1/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H

Datenbank-Bezeichner

CAS
100-27-6
PubChem CID
7494
DTXSID
DTXSID7025764
ChEMBL
CHEMBL1485974
EC Number
202-835-8
Nikkaji
J28.538B

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,1
Polarare Oberfläche (TPSA)
66,1 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
2
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

Solubilityless than 0.1 mg/mL at 64 °F (NTP, 1992)
Boiling Point351 °F at 16 mmHg (NTP, 1992)
Melting Point144 to 147 °F (NTP, 1992)
Physical DescriptionP-nitrophenethyl alcohol appears as yellow needles (from aqueous methanol) or orange solid. (NTP, 1992)

Physikochemische Eigenschaften

Schmelzpunkt
59 · 59-62 °C(lit.)
Siedepunkt
177 °C16 · 177 °C16 mm Hg(lit.)
Dichte
1.2917 · 1.2917 (rough estimate)
Brechungsindex
1.557 · 1.5570 (estimate)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
Chloroform, Methanol (Slightly)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationChemical: Benzeneethanol, 4-nitro-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Structurally similar chemicals may cause methemoglobinemia. (NTP, 1992)
Reactive GroupAlcohols and Polyols;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1 Eintrag

A nitrated alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Regulatorische Informationen

Regulatory InformationChemical: Benzeneethanol, 4-nitro-

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29062990
RTECS-Nr.
SG8602000
risk_code
22-36-40-36/37/38
hazard_code
Xi,Xn

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzeneethanol, 4-nitro-: INACTIVE
Anwendungen · 1 Eintrag

Verwenden4-Nitro-benzeneethanol is a useful synthetic intermediate. It can be used to synthesize N-phenylethylindole carboxamides as SAR study of allosteric modulators of CB1 receptor. It can also be used to prepare 2-aza-2''-deoxyinosine-containing oligodeoxyribonucleotide duplexes.

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