4-((3-Hydroxypropyl)amino)-3-nitrophenol - ≥95% , CAS No.92952-81-3

CAS: 92952-81-3 Cat. No.: H195894 Molecular Weight: 212.2 EC Number: 618-889-4

GRADE & PURITY ≥95%

Synonyms

4-[n-(3-hydroxypropyl)amino]-3-nitrophenol | SCHEMBL111519 | alpha-Acetonaphthone | UNII-X89W3M6X79 | N-(3-Hydroxypropyl) 4-hydroxy-2-nitroaniline | Q27293680 | SY014530 | MFCD07368637 | Plakatrot Z | 3-(4-Idrossi-2-nitroanilino)propanolo [Italian] | 4-[(

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-[n-(3-hydroxypropyl)amino]-3-nitrophenol | SCHEMBL111519 | alpha-Acetonaphthone | UNII-X89W3M6X79 | N-(3-Hydroxypropyl) 4-hydroxy-2-nitroaniline | Q27293680 | SY014530 | MFCD07368637 | Plakatrot Z | 3-(4-Idrossi-2-nitroanilino)propanolo [Italian] | 4-[(

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763843
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763843
• Canonical Smiles: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO
• IUPAC Name: 4-(3-hydroxypropylamino)-3-nitrophenol
• InChIKey: VTXBLQLZQLHDIL-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2
• Isomeric SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO
• Molecular Weight: 212.2
• Reaxy-Rn: 13577012
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13577012&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes p-Aminophenols Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids 1,3-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - P-aminophenol - Nitroaromatic compound - Aminophenol - Phenylalkylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - 1,3-aminoalcohol - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Alkanolamine - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Primary alcohol - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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

Chemical and Physical Properties

• Molecular Weight: 212.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.08 Da
• Monoisotopic Mass: 212.08 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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