2-Nitroethanol - ≥90% , CAS No.625-48-9

CAS: 625-48-9 Cat. No.: N110256 Molecular Weight: 91.07 Beilstein Registry Number: 1633753 EC Number: 210-895-1

GRADE & PURITY ≥90%

Synonyms

NCGC00091621-01 | beta-Nitroalcohol | BRN 1633753 | EN300-23939 | Q22668732 | beta-Nitroethanol | CCRIS 6076 | InChI=1/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H | DTXCID805751 | Ethanol, 2-nitro- | .beta.-Nitroethanol | MLS002152877 | N0368 | NCGC00091621-02 | .beta.

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

2-Nitroethanol is an effective cross-linking agent for inducing scleral tissue cross-linking‌. It inhibits methane production during in vitro rumen fermentation.

Specifications

Synonyms

NCGC00091621-01 | beta-Nitroalcohol | BRN 1633753 | EN300-23939 | Q22668732 | beta-Nitroethanol | CCRIS 6076 | InChI=1/C2H5NO3/c4-2-1-3(5)6/h4H, 1-2H | DTXCID805751 | Ethanol, 2-nitro- | .beta.-Nitroethanol | MLS002152877 | N0368 | NCGC00091621-02 | .beta.

Specifications & Purity

≥90%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488181594
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181594
• Canonical Smiles: C(CO)[N+](=O)[O-]
• IUPAC Name: 2-nitroethanol
• InChIKey: KIPMDPDAFINLIV-UHFFFAOYSA-N
• INCHI: 1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
• Isomeric SMILES: C(CO)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: KL9370000
• Molecular Weight: 91.07
• Beilstein: 1633753
• Reaxy-Rn: 1633753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633753&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water; Soluble in Ethanol,Ether
• Sensitivity: Moisture sensitive
• Refractive Index: 1.445
• Flash Point(°F): >235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 194°C
• Melt Point(°C): -80°C
• Molecular Weight: 91.070 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 91.0269 Da
• Monoisotopic Mass: 91.0269 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 47.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Fu Fengping, He Qian, Zhao Shizheng, Zhu Ting, Liao Fang.  (2021)  Synthesis of photoluminescent m-phenylenediamine-Rhodamine B copolymer dots: selective ultrahigh photocatalytic performance for catalytic reduction of nitro-compound.  RESEARCH ON CHEMICAL INTERMEDIATES,  47  (10): (4173-4192).  [PMID:] [10.1007/s11164-021-04512-9]