2-Nitropropane - ≥96% , CAS No.79-46-9

CAS: 79-46-9 Cat. No.: N107506 Formula: C₃H₇NO₂ Molecular Weight: 89.09 Beilstein Registry Number: 1740684 EC Number: 201-209-1

GRADE & PURITY ≥96%

Synonyms

N0249 | c0555 | EC 201-209-1 | 2-nitro propane | BBL011484 | Isonitro propane | NSC5369 | NSC-5369 | EN300-19734 | RCRA waste no. U171 | PD094263 | Dimethylnitromethane | 2-Nitropropane, >=96% | 2-NITROPROPANE-1,1,1,3,3,3-D6 | EINECS 201-209-1 | i-C3H7NO2

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

2-Nitropropane can be converted to mutagenic metabolites by human SULT1A1.

Application：

2-Nitropropane was used to prepare 5,5-Dimethylpyrroline N-oxide and 5,5-di(trideuteromethyl)pyrroline N-oxide. It was also used to determine the concordance of results for a pair of structural isomers, 2-nitropropane (2-NP) and 1-nitropropane (1-NP).

Specifications

Synonyms

N0249 | c0555 | EC 201-209-1 | 2-nitro propane | BBL011484 | Isonitro propane | NSC5369 | NSC-5369 | EN300-19734 | RCRA waste no. U171 | PD094263 | Dimethylnitromethane | 2-Nitropropane, >=96% | 2-NITROPROPANE-1,1,1,3,3,3-D6 | EINECS 201-209-1 | i-C3H7NO2

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥96%

Names and Identifiers

Pubchem Sid

488179521

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179521

Canonical Smiles

CC(C)[N+](=O)[O-]

IUPAC Name

2-nitropropane

InChIKey

FGLBSLMDCBOPQK-UHFFFAOYSA-N

INCHI

1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

Isomeric SMILES

CC(C)[N+](=O)[O-]

WGK Germany

3

RTECS

TZ5250000

UN Number

2608

Packing Group

III

Molecular Weight

89.09

Beilstein

1740684

Reaxy-Rn

1740684

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740684&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 Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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: a small molecule

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(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Degree of Solubility in water: 17 g/l 25 °C; Soluble in Chloroform
• Sensitivity: Light sensitive
• Refractive Index: 1.394
• Flash Point(°F): 78.8 °F
• Flash Point(°C): 26 °C
• Boil Point(°C): 120°C
• Melt Point(°C): -93°C
• Molecular Weight: 89.090 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 89.0477 Da
• Monoisotopic Mass: 89.0477 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 54.300
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 79-46-9, the molecular formula is C3H7NO2, and the molecular weight is 89.09 g/mol. InChIKey FGLBSLMDCBOPQK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.