Pivalonitrile - ≥98% , CAS No.630-18-2

CAS: 630-18-2 Cat. No.: P160477 분자식: C₅H₉N 분자량: 83.13 Beilstein Registry Number: 1361450 EC 번호: 211-133-0 PubChem CID: 12416

등급 & 순도 ≥98%

Synonyms

AI3-33242 | 2,2-dimethylpropane nitrile | Trimethyl acetonitrile | 2,2-DIMETHYLPROPANENITRIL | InChI=1/C5H9N/c1-5(2,3)4-6/h1-3H | Propanenitrile, 2,2-dimethyl- | LS-11506 | 2,2-Dimethylpropanenitrile | 2,2-Dimethyl-propanenitrile | NSC 890 | Propanenitril

Storage

Room temperature

Shipped In

Normal

사양

동의어

AI3-33242 | 2,2-dimethylpropane nitrile | Trimethyl acetonitrile | 2,2-DIMETHYLPROPANENITRIL | InChI=1/C5H9N/c1-5(2,3)4-6/h1-3H | Propanenitrile, 2,2-dimethyl- | LS-11506 | 2,2-Dimethylpropanenitrile | 2,2-Dimethyl-propanenitrile | NSC 890 | Propanenitril

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504752336

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752336

정식 스마일

CC(C)(C)C#N

IUPAC Name

2,2-dimethylpropanenitrile

InChIKey

JAMNHZBIQDNHMM-UHFFFAOYSA-N

INCHI

1S/C5H9N/c1-5(2,3)4-6/h1-3H3

이성체 SMILES

CC(C)(C)C#N

WGK 독일

3

PubChem CID

12416

분자량

83.13

Beilstein

1361450

Reaxy-Rn

1361449

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 분류 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

화학 및 물리적 특성

• 용해성: Miscible with ethanol, acetone and toluene. Slightly miscible with water.
• 굴절률: 1.38
• 발화점(°F): 39.2 °F
• 발화점(°C): 21°C(lit.)
• 끓는점(°C): 105°C
• 녹는점(°C): 15 °C
• 분자량: 83.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 83.0735 Da
• Monoisotopic Mass: 83.0735 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 77.800
• 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