Nitrobenzene-¹³C₆ - ≥98%(CP),≥99 atom% ¹³C , CAS No.89059-37-0

CAS: 89059-37-0 Cat. No.: N473985 분자식: ¹³C₆H₅NO₂ 분자량: 129.07 EC 번호: 693-126-6

GRADE & PURITY ≥98%(CP),≥99 atom% ¹³C

Synonyms

Nitrobenzene 13C6 100 microg/mL in Methanol | NITROBENZENE-1,2,3,4,5,6-13C6 | Benzene-1,2,3,4,5,6-13C6, 1-nitro-; Benzene-13C6, nitro- (9CI); 1-Nitrobenzene-1,2,3,4,5,6-13C6; Nitrobenzene-13C6; Nitrobenzene 13C6 | DTXSID10480612 | Nitrobenzene(13c6) | SCH

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

동의어

Nitrobenzene 13C6 100 microg/mL in Methanol | NITROBENZENE-1,2,3,4,5,6-13C6 | Benzene-1,2,3,4,5,6-13C6, 1-nitro-; Benzene-13C6, nitro- (9CI); 1-Nitrobenzene-1,2,3,4,5,6-13C6; Nitrobenzene-13C6; Nitrobenzene 13C6 | DTXSID10480612 | Nitrobenzene(13c6) | SCH

사양 및 순도

≥98%(CP),≥99 atom% ¹³C

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥98%(CP),≥99 atom% ¹³C

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: nitro(1,2,3,4,5,6-13C6)cyclohexatriene
• InChIKey: LQNUZADURLCDLV-IDEBNGHGSA-N
• INCHI: 1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
• 이성체 SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)[N+](=O)[O-]
• WGK 독일: 3
• 대체 CAS: 98-95-3(Unlabeled)
• 분자량: 129.07
• Reaxy-Rn: 507540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507540&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

화학 및 물리적 특성

• 감도: Moisture sensitive；Light sensitive
• 발화점(°F): 190.4 °F
• 발화점(°C): 88 °C
• 분자량: 129.066 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 129.052 Da
• Monoisotopic Mass: 129.052 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 102.000
• Isotope Atom Count: 6
• 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