2-Cyano-5-methoxybenzoic acid - ≥95% , CAS No.179028-65-0

CAS: 179028-65-0 Cat. No.: C191618 分子式: C₉H₇NO₃ 分子量: 177.16 EC番号: 630-285-2

GRADE & PURITY ≥95%

Synonyms

Benzoic acid, 2-cyano-5-methoxy- | 2-cyano-5-methoxybenzoic acid | 2-cyano-5-methoxy-benzoic Acid | SR-01000637980-1 | GIVYSLAWUDQJKC-UHFFFAOYSA-N | FT-0612102 | A20256 | CCG-48441 | MFCD00116264 | J-509197 | cyano-5-methoxybenzoic acid | AKOS015836113 |

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Benzoic acid, 2-cyano-5-methoxy- | 2-cyano-5-methoxybenzoic acid | 2-cyano-5-methoxy-benzoic Acid | SR-01000637980-1 | GIVYSLAWUDQJKC-UHFFFAOYSA-N | FT-0612102 | A20256 | CCG-48441 | MFCD00116264 | J-509197 | cyano-5-methoxybenzoic acid | AKOS015836113 |

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: COC1=CC(=C(C=C1)C#N)C(=O)O
• IUPAC Name: 2-cyano-5-methoxybenzoic acid
• InChIKey: GIVYSLAWUDQJKC-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO3/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-4H,1H3,(H,11,12)
• 異性体SMILES: COC1=CC(=C(C=C1)C#N)C(=O)O
• 分子量: 177.16
• Reaxy-Rn: 13639382
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13639382&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzonitriles Anisoles Alkyl aryl ethers Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Benzonitrile - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy 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

化学的性質と物理的性質

• 分子量: 177.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.043 Da
• Monoisotopic Mass: 177.043 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 242.000
• 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

よくある質問

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.