3-Benzyloxyphenyl isothiocyanate - ≥98% , CAS No.206559-36-6

CAS: 206559-36-6 Cat. No.: B300552 Molecular Weight: 241.31 EC Number: 671-015-3

GRADE & PURITY ≥98%

Synonyms

FT-0615106 | SCHEMBL1399693 | MFCD00060374 | 3-Benzyloxyphenylisothiocyanate | A814772 | Benzene, 1-isothiocyanato-3-(phenylmethoxy)- | D82077 | 3-Benzyloxyphenyl isothiocyanate | SY062277 | BP-11168 | DTXSID50340089 | 1-(Benzyloxy)-3-isothiocyanatobenzen

Storage

Room temperature,Argon charged,Cool

Shipped In

Normal

Specifications

Synonyms

FT-0615106 | SCHEMBL1399693 | MFCD00060374 | 3-Benzyloxyphenylisothiocyanate | A814772 | Benzene, 1-isothiocyanato-3-(phenylmethoxy)- | D82077 | 3-Benzyloxyphenyl isothiocyanate | SY062277 | BP-11168 | DTXSID50340089 | 1-(Benzyloxy)-3-isothiocyanatobenzen

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=CC(=C2)N=C=S
• IUPAC Name: 1-isothiocyanato-3-phenylmethoxybenzene
• InChIKey: QJLFNDXMZQJMDL-UHFFFAOYSA-N
• INCHI: 1S/C14H11NOS/c17-11-15-13-7-4-8-14(9-13)16-10-12-5-2-1-3-6-12/h1-9H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=CC(=C2)N=C=S
• Molecular Weight: 241.31
• Reaxy-Rn: 14367563
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14367563&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: Air sensitive；Moisture sensitive
• Melt Point(°C): 49-51
• Molecular Weight: 241.310 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 241.056 Da
• Monoisotopic Mass: 241.056 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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