3-(3-Nitrophenyl)propionic Acid - ≥98% , CAS No.1664-57-9

CAS: 1664-57-9 Cat. No.: N158948 분자식: C₉H₉NO₄ 분자량: 195.17 EC 번호: 673-712-8

GRADE & PURITY ≥98%

Synonyms

3-nitro dihydrocinnamic acid | 3-(3-nitrophenyl)propanoic Acid | 3-(3-nitropenyl)propionic acid | 3-Nitrohydrocinnamic acid | EN300-104989 | Z426022014 | FT-0633744 | N0960 | 3-(3-Nitrophenyl)propionicacid | NITROPHENYLPROPIONICACID | 3-(3-Nitrophenyl)pro

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

3-nitro dihydrocinnamic acid | 3-(3-nitrophenyl)propanoic Acid | 3-(3-nitropenyl)propionic acid | 3-Nitrohydrocinnamic acid | EN300-104989 | Z426022014 | FT-0633744 | N0960 | 3-(3-Nitrophenyl)propionicacid | NITROPHENYLPROPIONICACID | 3-(3-Nitrophenyl)pro

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488193161

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193161

정식 스마일

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

IUPAC Name

3-(3-nitrophenyl)propanoic acid

InChIKey

ZOANOABZUNJOJT-UHFFFAOYSA-N

INCHI

1S/C9H9NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)

이성체 SMILES

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

분자량

195.17

Reaxy-Rn

2269462

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2269462&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Nitrobenzenes 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: 3-phenylpropanoic-acid - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

• 용해성: souble in Methanol
• 녹는점(°C): 117.0-121.0℃
• 분자량: 195.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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

자주 묻는 질문

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.

How should this product be stored?

Store at room temperature.

How is this product shipped?

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

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

The CAS Number is 1664-57-9, the molecular formula is C9H9NO4, and the molecular weight is 195.17 g/mol. InChIKey ZOANOABZUNJOJT-UHFFFAOYSA-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.