n-Octyl Isothiocyanate - ≥98%(GC) , CAS No.4430-45-9

CAS: 4430-45-9 Cat. No.: O140573 Molecular Weight: 171.3 Beilstein Registry Number: 1760783 EC Number: 224-625-5

GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00041139 | 1-Isothiocyanatooctane | UNII-9I83N3TI03 | 1-octyl isothiocyanate | EINECS 224-625-5 | SCHEMBL331051 | TRIMETHYLSILYLMETHYL ISOCYANIDE | octylisothiocyanate | Isothiocyanic Acid n-Octyl Ester | ?OCTYL ISOTHIOCYANATE | 9I83N3TI03 | FT-060799

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

1-Octyl isothiocyanate can be used to produce 1-(6-methyl-quinolin-2-yl)-3-octyl-thiourea. It is used as intermediates in pharmaceutical industry.

Specifications

Synonyms

MFCD00041139 | 1-Isothiocyanatooctane | UNII-9I83N3TI03 | 1-octyl isothiocyanate | EINECS 224-625-5 | SCHEMBL331051 | TRIMETHYLSILYLMETHYL ISOCYANIDE | octylisothiocyanate | Isothiocyanic Acid n-Octyl Ester | ?OCTYL ISOTHIOCYANATE | 9I83N3TI03 | FT-060799

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755257
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755257
• Canonical Smiles: CCCCCCCCN=C=S
• IUPAC Name: 1-isothiocyanatooctane
• InChIKey: YEZHGQZHWKJPCM-UHFFFAOYSA-N
• INCHI: 1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
• Isomeric SMILES: CCCCCCCCN=C=S
• Molecular Weight: 171.3
• Beilstein: 1760783
• Reaxy-Rn: 1760783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760783&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
• 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

Associated Targets(non-human)

Pectobacterium carotovorum (295 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: It hydrolyzes in water.
• Sensitivity: Moisture Sensitive
• Refractive Index: 1.49
• Flash Point(°F): 156.2℉
• Flash Point(°C): 69°C(lit.)
• Boil Point(°C): 120°C/10mmHg
• Molecular Weight: 171.310 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 171.108 Da
• Monoisotopic Mass: 171.108 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 117.000
• 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