1,2,3-Trichloropropane Standard - 1000 μg/mL in carbon disulfide , CAS No.96-18-4

CAS: 96-18-4 Cat. No.: P1501978 Molecular Weight: 147.43 Beilstein Registry Number: 1732068 EC Number: 202-486-1 PubChem CID: 7285

GRADE & PURITY 1000 μg/mL in carbon disulfide

Synonyms

3MJ7QCK0Z0 | BIDD:ER0690 | Trichlorohydrin | 1,2,3-Trichloropropane 10 microg/mL in Methanol | AMY22833 | NCGC00256369-01 | Propane,2,3-trichloro- | AI3-26040 | Glycerol trichlorohydrin | 1,2,3trichloropropane | 1,2,3-TRICHLOROPROPANE | 1,2,3-Trichloro-pr

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

3MJ7QCK0Z0 | BIDD:ER0690 | Trichlorohydrin | 1, 2, 3-Trichloropropane 10 microg/mL in Methanol | AMY22833 | NCGC00256369-01 | Propane, 2, 3-trichloro- | AI3-26040 | Glycerol trichlorohydrin | 1, 2, 3trichloropropane | 1, 2, 3-TRICHLOROPROPANE | 1, 2, 3-Trichloro-pr

Specifications & Purity

1000 μg/mL in carbon disulfide

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1CN1C2=CC=CC=C2
• IUPAC Name: 1-phenylaziridine
• InChIKey: YKNKBBMRKMLLJS-UHFFFAOYSA-N
• INCHI: 1S/C8H9N/c1-2-4-8(5-3-1)9-6-7-9/h1-5H,6-7H2
• Isomeric SMILES: C(C(CCl)Cl)Cl
• WGK Germany: 3
• RTECS: TZ9275000
• PubChem CID: 7285
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 147.43
• Beilstein: 1732068

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Phenylaziridines Dialkylarylamines Aniline and substituted anilines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Indole - Phenylaziridine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Azacycle - Aziridine - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: Light sensitive
• Molecular Weight: 119.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 119.073 Da
• Monoisotopic Mass: 119.073 Da
• Topological Polar Surface Area: 3.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.700
• 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

References

1. Mudassir Habib, Meesam Ali, Tehreem Ayaz, Ali Shan, Guilu Zeng, Zhengyuan Zhou, Shuguang Lyu.  (2023)  Degradation of trichloroethylene in aqueous solution by FeS2 catalyst under innovative oxic environments.  ENVIRONMENTAL POLLUTION,      [PMID:37330185] [10.1016/j.envpol.2023.122062]

2. Baohua Yue, Liuming Yan, Shuaiyuan Han, Liqing Xie.  (2013)  Proton Transport Pathways in an Acid–Base Complex Consisting of a Phosphonic Acid Group and a 1,2,3-Triazolyl Group.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:23786448] [10.1021/jp404684e]

3. Hongyan Wang, Huijuan Jin, Jingjing Wang, Xin Wang, Xiuying Li, Jun Yan, Yi Yang.  (2024)  Dehalogenimonas Strain W from Estuarine Sediments Dechlorinates 1,2-Dichloroethane under Elevated Salinity.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:39723812] [10.1021/acs.est.4c08999]