trans-3-Nitrocinnamic acid - ≥98% , CAS No.555-68-0

CAS: 555-68-0 Cat. No.: T101925 分子式: C₉H₇NO₄ 分子量: 193.16 Beilstein Registry Number: 2211201 EC番号: 209-104-2

GRADE & PURITY ≥98%

Synonyms

Q27128558 | AE-641/00365054 | J-011266 | (E)-3-(3-nitrophenyl)prop-2-enoic acid | EINECS 209-104-2 | (E)-3-(3-nitrophenyl)-acrylic acid | Cinnamic acid, m-nitro | Cinnamic acid, m-nitro- | TRANS-M-NITROCINNAMIC ACID | (2E)-3-(3-nitrophenyl)acrylic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Q27128558 | AE-641/00365054 | J-011266 | (E)-3-(3-nitrophenyl)prop-2-enoic acid | EINECS 209-104-2 | (E)-3-(3-nitrophenyl)-acrylic acid | Cinnamic acid, m-nitro | Cinnamic acid, m-nitro- | TRANS-M-NITROCINNAMIC ACID | (2E)-3-(3-nitrophenyl)acrylic acid |

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488191070

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488191070

カノニカル・スマイル

C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)O

IUPAC Name

(E)-3-(3-nitrophenyl)prop-2-enoic acid

InChIKey

WWXMVRYHLZMQIG-SNAWJCMRSA-N

INCHI

1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+

異性体SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)O

WGKドイツ

3

RTECS

GE0352000

分子量

193.16

Beilstein

2211201

Reaxy-Rn

1872713

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1872713&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Nitrobenzene - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• External Descriptors: C-nitro compound

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

関連ターゲット（非人間）

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Slightly soluble in Alcohol
• 融点（°C）: 200-202°C
• 分子量: 193.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 193.038 Da
• Monoisotopic Mass: 193.038 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 256.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• 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.

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 555-68-0, the molecular formula is C9H7NO4, and the molecular weight is 193.16 g/mol. InChIKey WWXMVRYHLZMQIG-SNAWJCMRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.