1-(3-NITRO-PHENYL)-ETHANOL - ≥98% , CAS No.5400-78-2

CAS: 5400-78-2 Cat. No.: N170883 Formula: C₈H₉NO₃ Peso molecolare: 167.166 Numero EC: 963-312-4

GRADE & PURITY ≥98%

Synonyms

FT-0654240 | 1-(m-nitrophenyl)ethanol | FRPQAVXDUWMFCK-UHFFFAOYSA-N | AKOS000124810 | AKOS017258682 | METHYL M-NITROPHENYL CARBINOL | 1-(3-nitrophenyl)ethan-1-ol | 3-nitrophenyl ethanol | 3-nitrophenylethanol | AS-18009 | A829902 | MFCD00053608 | 1-(3-NIi

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

FT-0654240 | 1-(m-nitrophenyl)ethanol | FRPQAVXDUWMFCK-UHFFFAOYSA-N | AKOS000124810 | AKOS017258682 | METHYL M-NITROPHENYL CARBINOL | 1-(3-nitrophenyl)ethan-1-ol | 3-nitrophenyl ethanol | 3-nitrophenylethanol | AS-18009 | A829902 | MFCD00053608 | 1-(3-NIi

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488188724

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188724

Sorrisi canonici

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

IUPAC Name

1-(3-nitrophenyl)ethanol

InChIKey

FRPQAVXDUWMFCK-UHFFFAOYSA-N

INCHI

1S/C8H9NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-6,10H,1H3

Isomeri SMILES

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

Peso molecolare

167.166

Reaxy-Rn

1947378

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947378&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Organic nitro compound - Secondary alcohol - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Proprietà chimiche e fisiche

• Peso molecolare: 167.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 166.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1