Cga-15140 - ≥95% , CAS No.59587-01-8

CAS: 59587-01-8 Cat. No.: C1044367 분자식: C₁₀H₁₁ClN₂O₃ 분자량: 242.66 EC 번호: 861-503-6 PubChem CID: 14651092

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: CN(C)C(=O)NC1=CC(=C(C=C1)C(=O)O)Cl
• IUPAC Name: 2-chloro-4-(dimethylcarbamoylamino)benzoic acid
• InChIKey: RXKVDCNQFKONLD-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClN2O3/c1-13(2)10(16)12-6-3-4-7(9(14)15)8(11)5-6/h3-5H,1-2H3,(H,12,16)(H,14,15)
• 이성체 SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)C(=O)O)Cl
• PubChem CID: 14651092
• 분자량: 242.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Ureas Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - N-phenylurea - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

• 분자량: 242.660 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.046 Da
• Monoisotopic Mass: 242.046 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 283.000
• 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