GRADE & PURITY ≥99%

Synonyms

UNII-QR6QV3EC23 | CPPGZWWUPFWALU-UHFFFAOYSA- | FT-0629019 | DTXSID9060732 | InChI=1/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 | 3-Methylphenyl isocyanate | 1-isocyanato-3-methyl benzene | SCHEMBL59246 | 3-tolylisocyanate | m-Tolyl isocyanate, 99% | MFCD000

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

This material was used as reagent during the synthesis of C5-cyclohexyl analog of the cholecystokinin type-B receptor antagonist L-365,260.

Specifications

Synonyms

UNII-QR6QV3EC23 | CPPGZWWUPFWALU-UHFFFAOYSA- | FT-0629019 | DTXSID9060732 | InChI=1/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H, 1H3 | 3-Methylphenyl isocyanate | 1-isocyanato-3-methyl benzene | SCHEMBL59246 | 3-tolylisocyanate | m-Tolyl isocyanate, 99% | MFCD000

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504754363
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754363
• Canonical Smiles: CC1=CC(=CC=C1)N=C=O
• IUPAC Name: 1-isocyanato-3-methylbenzene
• InChIKey: CPPGZWWUPFWALU-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)N=C=O
• WGK Germany: 2
• UN Number: 2206
• Molecular Weight: 133.15
• Beilstein: 386149
• Reaxy-Rn: 386149
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386149&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture & Heat sensitive.
• Refractive Index: 1.5305
• Flash Point(°F): 149 °F
• Flash Point(°C): 65°(149°F)
• Boil Point(°C): 75-76°C/12mmHg
• Molecular Weight: 133.150 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.053 Da
• Monoisotopic Mass: 133.053 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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. Xu Zhang, Guangping Sun, Xuequan Zhang.  (2020)  A novel thermoplastic shape memory polymer with solid-state plasticity derived from exchangeable hydrogen bonds.  RSC Advances,  10  (16): (9387-9395).  [PMID:35497231] [10.1039/D0RA00988A]

2. Yang You, Weiyan Huang, Anqiang Zhang, Yaling Lin.  (2016)  A facile and controllable synthesis of dual-crosslinked elastomers based on linear bifunctional polydimethylsiloxane oligomers.  JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY,  54  (23): (3760-3768).  [PMID:] [10.1002/pola.28275]

3. Yaxin An, Teng Ma, Hongbo Wang, Xianpei Xu, Junming Liang, Fu Li, Youbo Di, Wei Wang, Pengfei Fei, Mei Liu.  (2025)  Phenyl-urethane group-modified cellulose acetate-based flat/nanofiber composite membrane for membrane distillation.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40721090] [10.1016/j.ijbiomac.2025.146341]