1-(3-METHYLPHENYL)-2-NITROPROPENE structure

3D Mol Similar

1-(3-METHYLPHENYL)-2-NITROPROPENE

: Iupac Name：1-methyl-3-(2-nitroprop-1-enyl)benzene; CAS No.: 86969-37-1; Molecular Weight：177.2; Modify Date.: 2023-04-10 04:24

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1-(3-METHYLPHENYL)-2-NITROPROPENE; 1.2 Synonyms; 1-methyl-3-[(1Z)-2-nitroprop-1-en-1-yl]benzeneBenzene, 1-methyl-3-(2-nitro-1-propen-1-yl)-

1.3 CAS No.: 86969-37-1

1.4 CID: 575420

1.5 Molecular Formula: C10H11NO2 (isomer)

1.6 Inchi: InChI=1S/C10H11NO2/c1-8-4-3-5-10(6-8)7-9(2)11(12)13/h3-7H,1-2H3

1.7 InChIkey: SBEPUGJNPLSOKB-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC(=CC=C1)C=C(C)[N+](=O)[O-]

1.9 Isomers Smiles: CC1=CC(=CC=C1)C=C(C)[N+](=O)[O-]

2. Properties

2.1 Density: 1.1±0.1 g/cm3 (Predicted)

2.1 Boiling point: 280.7±9.0 °C at 760 mmHg (Predicted)

2.1 Refractive index: 1.578 (Predicted)

2.1 Flash Point: 122.4±11.5 °C (Predicted)

2.1 Precise Quality: 177.07900

2.1 PSA: 45.82000

2.1 logP: 3.15570

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

86969-37-1Total: 1 Synthesis Route

79-24-3

620-23-5 159 Suppliers

86969-37-1 2 Suppliers

Literatures:
Foucaud, Andre; Razorilalana-Rabearivony, Claudia; Loukakou, Emile; Person, Herve Journal of Organic Chemistry, 1983 , vol. 48, # 21 p. 3639 - 3644
Yield: ~87%

5. Precursor and Product

precursor:

620-23-5

product :

109704-01-0

18826-61-4

921-11-9

6. Computational chemical data

Molecular Weight: 177.2g/mol
Molecular Formula: C₁₀H₁₁NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 177.078978594
Monoisotopic Mass: 177.078978594
Complexity: 218
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 45.8
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 1
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADAiBGAAyAIAQQACBAiRCQwACAAAgAgAoiAAAAIgIICKAERCAIAAggAAIiAcAgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==