Cas no 730964-60-0 (1-(2-isocyanoethyl)-3-methylbenzene)

1-(2-Isocyanoethyl)-3-methylbenzene is an organo-isocyanide compound featuring a reactive isocyano functional group attached to an ethyl linker on a meta-substituted toluene backbone. This structure confers versatility in organic synthesis, particularly in multicomponent reactions such as Ugi or Passerini reactions, where it serves as a key isocyanide component. The meta-methyl substitution enhances steric and electronic modulation, improving selectivity in metal-catalyzed transformations. Its stability under standard conditions facilitates handling, while the isocyano group’s high reactivity enables efficient incorporation into complex architectures. The compound is valuable in pharmaceutical and materials chemistry for constructing heterocycles, peptidomimetics, and functionalized polymers. Proper storage under inert conditions is recommended to prevent degradation.

1-(2-isocyanoethyl)-3-methylbenzene structure

730964-60-0 structure

Product Name:1-(2-isocyanoethyl)-3-methylbenzene

CAS No:730964-60-0

MF:C₁₀H₁₁N

MW:145.201042413712

CID:1765063

PubChem ID:2759978

Update Time:2025-10-16

1-(2-isocyanoethyl)-3-methylbenzene Chemical and Physical Properties

Names and Identifiers

- 3-methylphenethylisocyanide
- 1,3-DITHIOLANE, 2-(m-TOLYL)-
- AC1L1HW6
- 2-(3-methylphenyl)ethylisocyanide
- 2-(m-Tolyl)-1,3-dithiolane
- AKOS006277669
- LS-63308
- 2-(3-methylphenyl)-1,3-dithiolane
- BRN 5507980
- 1,3-DITHIOLANE, 2-(m-TOLYL)-; AC1L1HW6; 2-(3-methylphenyl)ethylisocyanide; 2-(m-Tolyl)-1,3-dithiolane; AKOS006277669; LS-63308; 2-(3-methylphenyl)-1,3-dithiolane; BRN 5507980;
- 1-(2-isocyanoethyl)-3-methylbenzene
- AKOS006292405
- EN300-1826327
- 730964-60-0
- Inchi： 1S/C10H11N/c1-9-4-3-5-10(8-9)6-7-11-2/h3-5,8H,6-7H2,1H3
- InChI Key： SIWHAIKAGCWXHF-UHFFFAOYSA-N
- SMILES： [N+](#[C-])CCC1C=CC=C(C)C=1

Computed Properties

Exact Mass: 145.08900
Monoisotopic Mass: 145.089149355g/mol
Isotope Atom Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Heavy Atom Count: 11
Rotatable Bond Count: 2
Complexity: 154
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count : 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 2.1
Topological Polar Surface Area: 4.4?2

Experimental Properties

PSA: 0.00000
LogP: 1.68750

1-(2-isocyanoethyl)-3-methylbenzene Pricemore >>

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