Benzyl isocyanate - ≥99%(GC) , CAS No.3173-56-6

CAS: 3173-56-6 Cat. No.: B133636 Peso molecular: 133.15 Beilstein Registry Number: 121059 Número EC: 221-640-9

GRADE & PURITY ≥99%(GC)

Synonyms

phenylmethylisocyanate | Benzylisocyanate | 2-Amino-N-ethylbenzenesulphonanilide | W-106880 | MFCD00009701 | Q27270562 | SX9R3X1FQV | I0426 | 8I2LI357GQ | (Isocyanatomethyl)benzene | FT-0604983 | SB74529 | UNII-8I2LI357GQ | SCHEMBL5966 | GEO-00302 | 63NLI

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Benzyl isocyanate inhibits the formation of benzo[a]pyrene (BP)-DNA adduct and posses chemopreventive properties.

Benzyl isocyanate was used to investigate the kinetics of isocyanate derivatization reaction in a continuous flow glass microfluidics chip. It was also used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex.

Specifications

Sinónimos

phenylmethylisocyanate | Benzylisocyanate | 2-Amino-N-ethylbenzenesulphonanilide | W-106880 | MFCD00009701 | Q27270562 | SX9R3X1FQV | I0426 | 8I2LI357GQ | (Isocyanatomethyl)benzene | FT-0604983 | SB74529 | UNII-8I2LI357GQ | SCHEMBL5966 | GEO-00302 | 63NLI

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥99%(GC)

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CN=C=O
• IUPAC Name: isocyanatomethylbenzene
• InChIKey: YDNLNVZZTACNJX-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
• Isómeros SMILES: C1=CC=C(C=C1)CN=C=O
• WGK Alemania: 3
• Peso molecular: 133.15
• Beilstein: 121059
• Reaxy-Rn: 636508
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636508&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - 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
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propiedades químicas y físicas

• Solubilidad: It hydrolyzes with water.
• Sensibilidad: Moisture sensitive;Heat sensitive
• Índice de refracción: 1.526
• Punto de inflamación (°F): 109 °F
• Punto de inflamación (°C): 43℃
• Punto de ebullición (°C): 101-104 °C/33 mmHg
• Peso molecular: 133.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 132.000
• 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

Referencias

1. Wenhong Zhang, Kun Li, Liuwenlin Han, Wu Tianyu, Junying Zhang, Jue Cheng.  (2023)  Ultra-strength Polyurethane/MOF-deriver Composites for Self-Healing, and Recycling Capabilities and Highly Efficient Microwave Absorption.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D3TC03496H]

2. Jiexiang Tong, Subin Xie, Jia-Tao Miao, Jing Luo, Ren Liu.  (2023)  A novel method to synthesize polyurethane-urea acrylate with high strength and toughness.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2023.108006]

3. Lu Zhou, Hongwei Yang, Zhen Zhang, Yue Liu, Jayantha Epaarachchi, Zhenggang Fang, Liang Fang, Chunhua Lu, Zhongzi Xu.  (2022)  Effects of Ligands in Rare Earth Complex on Properties, Functions, and Intelligent Behaviors of Polyurea–Urethane Composites.  Polymers,  14  (10): (2098).  [PMID:35631980] [10.3390/polym14102098]

4. Xingxing Chen, Ruyue Wang, Chenhui Cui, Le An, Qiang Zhang, Yilong Cheng, Yanfeng Zhang.  (2021)  NIR-triggered dynamic exchange and intrinsic photothermal-responsive covalent adaptable networks.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.131212]

5. Dongfei Zhang, Ao Wang, Wenkai Liu, Ao Zhen, Jiehua Li, Feng Luo, Xianglong Han, Zhen Li, Hong Tan.  (2024)  Self-Catalysis Highly Reversible Imidazole-Based Dynamic Covalent Polyurethane-Ureas.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.4c00149]