N-(Chloromethyl)phthalimide - ≥97% , CAS No.17564-64-6

CAS: 17564-64-6 Cat. No.: N124075 Molecular Weight: 195.6 Beilstein Registry Number: 140942 EC Number: 241-541-4

GRADE & PURITY ≥97%

Synonyms

JKGLRGGCGUQNEX-UHFFFAOYSA- | 2-(chloromethyl)-2,3-dihydro-1H-isoindole-1,3-dione | 1H-Isoindole-1,3(2H)-dione, 2-(chloromethyl)- | NSC29558 | NSC-29558 | EINECS 241-541-4 | Tox21_200731 | 2-methoxy-5-(prop-2-en-1-yl)phenol | EN300-18273 | 2-(Chloromethyl)

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It was used in the synthesis of aminomethyl copoly-(styrene-l%-divinylbenzene) resins of high purity, in esterification of 12S-hydroxylabda-8(17),13(16),14-trien-19-oic acid, new labdane-type diterpenoid, in esterification of 13-ethoxylabda-8(17),11,14-trien-19-oicacid, new labdane-type diterpenoid.

Specifications

Synonyms

JKGLRGGCGUQNEX-UHFFFAOYSA- | 2-(chloromethyl)-2, 3-dihydro-1H-isoindole-1, 3-dione | 1H-Isoindole-1, 3(2H)-dione, 2-(chloromethyl)- | NSC29558 | NSC-29558 | EINECS 241-541-4 | Tox21_200731 | 2-methoxy-5-(prop-2-en-1-yl)phenol | EN300-18273 | 2-(Chloromethyl)

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C2=O)CCl
• IUPAC Name: 2-(chloromethyl)isoindole-1,3-dione
• InChIKey: JKGLRGGCGUQNEX-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CCl
• WGK Germany: 3
• Molecular Weight: 195.6
• Beilstein: 140942
• Reaxy-Rn: 140942
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=140942&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles N-substituted carboxylic acid imides Benzenoids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Carboxylic acid derivative - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.chloroform: soluble 50 mg/mL
• Sensitivity: Moisture sensitive
• Melt Point(°C): 135°C
• Molecular Weight: 195.600 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 195.009 Da
• Monoisotopic Mass: 195.009 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 230.000
• 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