(R)-(+)-α-Methylbenzyl Isocyanate - ≥98%(GC) , CAS No.33375-06-3

CAS: 33375-06-3 Cat. No.: R160892 Molecular Weight: 147.18 Beilstein Registry Number: 3196930 EC Number: 251-485-2

GRADE & PURITY ≥98%(GC)

Synonyms

J-019167 | Benzene, (1-isocyanatoethyl)-, (R)- | BCP08224 | (r)-phenylethylisocyanate | D87824 | Isocyanic Acid (R)-(+)-1-Phenylethyl Ester | (+)-.alpha.-Phenethyl isocyanate | (R)-(+)-alpha-Methylbenzyl isocyanate, for chiral derivatization, >=99.0% | (r

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

(R)-(+)-MBIC has been used in derivatization of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol to form 4-(methylnitrosamino)-1-(a-methylbenzylcarbamoyl)-1-(3-pyridyl)butane. It has also been used in isolating hydroxyl acid, converting it to Methyl-4-[(S)-a-methylbenzylcarbamoyl]-4-(3-pyridyl)- butanoate which was further analysed by LC-MS/MS.1 It reacts with hydrate hydrochloride ketoaniline to yield hemiaminal, 3-((1R)-1-Phenylethyl)-(4S)-6-chloro-4-hydroxy-4-(trifluoromethyl)-1,3,4-trihydroquinazolin-2-one
(R)-(+)-a-Methylbenzyl isocyanate [(R)-(+)-MBIC] is a derivatizing agent

Specifications

Synonyms

J-019167 | Benzene, (1-isocyanatoethyl)-, (R)- | BCP08224 | (r)-phenylethylisocyanate | D87824 | Isocyanic Acid (R)-(+)-1-Phenylethyl Ester | (+)-.alpha.-Phenethyl isocyanate | (R)-(+)-alpha-Methylbenzyl isocyanate, for chiral derivatization, >=99.0% | (r

Specifications & Purity

≥98%(GC)

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

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)N=C=O
• IUPAC Name: [(1R)-1-isocyanatoethyl]benzene
• InChIKey: JJSCUXAFAJEQGB-MRVPVSSYSA-N
• INCHI: 1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)N=C=O
• WGK Germany: 3
• Molecular Weight: 147.18
• Beilstein: 3196930
• Reaxy-Rn: 2802899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802899&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Organic oxides Hydrocarbon derivatives Carbonyl compounds
• 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 - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Decomposes in water
• Sensitivity: Sensitive to moisture; Sensitive to heat
• Refractive Index: 1.513
• Specific Rotation[α]: 10° (neat)
• Flash Point(°F): 149 °F
• Flash Point(°C): 65°C
• Boil Point(°C): 55-56 °C/2.5 mmHg(lit.)
• Molecular Weight: 147.170 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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