3-(3-Nitrophenoxy)propionic acid - ≥95% , CAS No.91004-46-5

CAS: 91004-46-5 Cat. No.: N195770 분자식: C₉H₉NO₅ 분자량: 211.17 EC 번호: 958-624-2

등급 & 순도 ≥95%

Synonyms

3-(3-NITROPHENOXY)PROPIONICACID | Z240869758 | ghl.PD_Mitscher_leg0.1281 | 3-(3-nitrophenoxy)propanoic acid | FT-0701621 | EN300-37560 | AKOS000133761 | MFCD09049926 | 3-(3-NITROPHENOXY)PROPIONIC ACID | DS-1145 | SY008327 | DTXSID40415679 | Propanoic acid

Storage

Room temperature

Shipped In

Normal

사양

동의어

3-(3-NITROPHENOXY)PROPIONICACID | Z240869758 | ghl.PD_Mitscher_leg0.1281 | 3-(3-nitrophenoxy)propanoic acid | FT-0701621 | EN300-37560 | AKOS000133761 | MFCD09049926 | 3-(3-NITROPHENOXY)PROPIONIC ACID | DS-1145 | SY008327 | DTXSID40415679 | Propanoic acid

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

정식 스마일

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

IUPAC Name

3-(3-nitrophenoxy)propanoic acid

InChIKey

XNYOLXUXRGLEAH-UHFFFAOYSA-N

INCHI

1S/C9H9NO5/c11-9(12)4-5-15-8-3-1-2-7(6-8)10(13)14/h1-3,6H,4-5H2,(H,11,12)

이성체 SMILES

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

분자량

211.17

Reaxy-Rn

2529531

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2529531&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass 3-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: 3-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-phenoxypropionic acids
• Alternative Parents: Nitrophenyl ethers Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenoxypropionic acid - Nitrophenyl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Ether - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic 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

• 분자량: 211.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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