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(S)-1-(3-Nitrophenyl)ethanol - 98%, high purity , CAS No.103966-65-0
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
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 Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzene - Nitroaromatic compound - C-nitro compound - Secondary alcohol - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alcohol - Organic salt - Organic zwitterion - Aromatic alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
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.
Names and Identifiers
IUPAC Name
(1S)-1-(3-nitrophenyl)ethanol
INCHI
InChI=1S/C8H9NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1
InChIKey
FRPQAVXDUWMFCK-LURJTMIESA-N
Smiles
CC(C1=CC(=CC=C1)[N+](=O)[O-])O
Isomeric SMILES
C[C@@H](C1=CC(=CC=C1)[N+](=O)[O-])O
Molecular Weight
167.16
Reaxy-Rn
1947378
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947378&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
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
1
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
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