2-Methoxyphenyl Isothiocyanate - ≥96%(GC) , CAS No.3288-04-8

CAS: 3288-04-8 Cat. No.: M158323 Molecular Weight: 165.21 Beilstein Registry Number: 13(4)855 EC Number: 628-241-2

GRADE & PURITY ≥96%(GC)

Synonyms

SCHEMBL331765 | BP-10889 | Isothiocyanic Acid 2-Methoxyphenyl Ester | F1915-0002 | I0512 | orthomethoxyphenyl isothiocyanate | o-Methoxyphenyl isothiocyanate | 2-isothiocyanato-1-methoxy-benzene | FT-0608829 | Benzene, 1-isothiocyanato-2-methoxy- | 2-Meth

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL331765 | BP-10889 | Isothiocyanic Acid 2-Methoxyphenyl Ester | F1915-0002 | I0512 | orthomethoxyphenyl isothiocyanate | o-Methoxyphenyl isothiocyanate | 2-isothiocyanato-1-methoxy-benzene | FT-0608829 | Benzene, 1-isothiocyanato-2-methoxy- | 2-Meth

Specifications & Purity

≥96%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504759064
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759064
• Canonical Smiles: COC1=CC=CC=C1N=C=S
• IUPAC Name: 1-isothiocyanato-2-methoxybenzene
• InChIKey: QKAOOWJWWKWWOZ-UHFFFAOYSA-N
• INCHI: 1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
• Isomeric SMILES: COC1=CC=CC=C1N=C=S
• Molecular Weight: 165.21
• Beilstein: 13(4)855
• Reaxy-Rn: 638293
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638293&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Isothiocyanate - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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: Reacts with water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.64
• Flash Point(°F): 230°F
• Boil Point(°C): 267°C(lit.)
• Molecular Weight: 165.210 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.025 Da
• Monoisotopic Mass: 165.025 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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