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

CAS: 14649-03-7 Cat. No.: I131984 Peso molecular: 147.18 Número EC: 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

Sinónimos

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)-

Especificaciones y pureza

for chiral derivatization, ≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Grado

for chiral derivatization

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C[C@@H](C1=CC=CC=C1)N=C=O
• Peso molecular: 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
    • 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

• Índice de refracción: 1.51
• Rotación específica [α]: -10° (neat)
• Punto de inflamación (°F): 149 °F
• Punto de inflamación (°C): 65 °C
• Punto de ebullición (°C): 98 °C/23 mmHg
• Peso molecular: 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