4-Nitrophenethyl alcohol

HCID 7494CAS 100-27-6

Basic information

Standard SMILES
O=[N+]([O-])c1ccc(CCO)cc1
InChIKey
IKMXRUOZUUKSON-UHFFFAOYSA-N
Molecular formula
C8H9NO3
Average molar mass
167.16 g/mol
Monoisotopic mass
167.05824315

Names & identifiers

Preferred name
4-Nitrophenethyl alcohol
IUPAC
2-(4-nitrophenyl)ethanol
English name
4-Nitrobenzeneethanol
Molecular formula
C8H9NO3
Molecular weight
167.16

Names & synonyms

4-Nitrophenethyl alcohol100-27-62-(4-Nitrophenyl)ethanolBenzeneethanol, 4-nitro-P-NITROPHENETHYL ALCOHOLCCRIS 6079DTXSID7025764EINECS 202-835-8NSC 55519BRN 1866148AI3-36320DTXCID305764
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
12

Experimental & physicochemical properties

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)

Physicochemical properties

Melting point
59 · 59-62 °C(lit.)
Boiling point
177 °C16 · 177 °C16 mm Hg(lit.)
Density
1.2917 · 1.2917 (rough estimate)
refractive index
1.557 · 1.5570 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform, Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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 item

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.

Safety & protection

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

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 item

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 item

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)

Regulatory information

Regulatory InformationChemical: Benzeneethanol, 4-nitro-

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
SG8602000
hs_code
29062990
risk_code
22-36-40-36/37/38

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneethanol, 4-nitro-: INACTIVE
Applications · 2 items

Uses4-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.

General DescriptionYellow needles (from aqueous methanol) or orange solid.

Suppliers50 total

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]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]

Related reactions

43 records

Linked notes

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