(S)-(-)-α-Methylbenzyl Isocyanate - for chiral derivatization, ≥99% , CAS No.14649-03-7

CAS: 14649-03-7 Cat. No.: I131984 Molecular Weight: 147.18 EC Number: 238-698-6

GRADE & PURITY for chiral derivatization, ≥99%

Synonyms

14649-03-7|(S)-(-)-1-Phenylethyl isocyanate|[(1S)-1-isocyanatoethyl]benzene|(S)-(-)-alpha-Methylbenzyl isocyanate|(S)-(-)-1-Phenylethylisocyanate|(S)-1-PHENYLETHYLISOCYANATE|MFCD00002036|Benzene, [(1S)-1-isocyanatoethyl]-|(1-Isocyanatoethyl)benzene #|(S)-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

14649-03-7 | (S)-(-)-1-Phenylethyl isocyanate | [(1S)-1-isocyanatoethyl]benzene | (S)-(-)-alpha-Methylbenzyl isocyanate | (S)-(-)-1-Phenylethylisocyanate | (S)-1-PHENYLETHYLISOCYANATE | MFCD00002036 | Benzene, [(1S)-1-isocyanatoethyl]- | (1-Isocyanatoethyl)benzene # | (S)-

Specifications & Purity

for chiral derivatization, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

for chiral derivatization

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)N=C=O
• IUPAC Name: [(1S)-1-isocyanatoethyl]benzene
• InChIKey: JJSCUXAFAJEQGB-QMMMGPOBSA-N
• INCHI: 1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=CC=C1)N=C=O
• Molecular Weight: 147.18
• 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 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
• 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

• Refractive Index: 1.51
• Specific Rotation[α]: -10° (neat)
• Flash Point(°F): 149 °F
• Flash Point(°C): 65 °C
• Boil Point(°C): 98 °C/23 mmHg
• 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