3-Chloro-2-nitrobenzonitrile - ≥95% , CAS No.34662-28-7

CAS: 34662-28-7 Cat. No.: C192883 분자식: C₇H₃ClN₂O₂ 분자량: 182.56

GRADE & PURITY ≥95%

Synonyms

3-Chloro-2-nitrobenzonitrile|34662-28-7|MFCD15529744|chloronitro-benzonitrile|SCHEMBL6305|HXBSPURMEQYSSS-UHFFFAOYSA-N|DTXSID101308620|CL9483|AKOS022188225|DS-8892|SY114900|EN300-247940|A874907

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

3-Chloro-2-nitrobenzonitrile | 34662-28-7 | MFCD15529744 | chloronitro-benzonitrile | SCHEMBL6305 | HXBSPURMEQYSSS-UHFFFAOYSA-N | DTXSID101308620 | CL9483 | AKOS022188225 | DS-8892 | SY114900 | EN300-247940 | A874907

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 504769063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769063
• 정식 스마일: C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C#N
• IUPAC Name: 3-chloro-2-nitrobenzonitrile
• InChIKey: HXBSPURMEQYSSS-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H
• 이성체 SMILES: C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C#N
• 분자량: 182.56
• Reaxy-Rn: 2050277
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050277&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 Benzonitriles Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Cyanide - Organochloride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - 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: light sensitive
• 분자량: 182.560 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 181.988 Da
• Monoisotopic Mass: 181.988 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 229.000
• 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