3-Nitrobenzyl Alcohol - ≥97%(GC) , CAS No.619-25-0

CAS: 619-25-0 Cat. No.: N159883 Molecular Weight: 153.14 Beilstein Registry Number: 2044770 EC Number: 210-588-2

GRADE & PURITY ≥97%(GC)

Synonyms

NOBA | (3-Nitrophenyl)methanol | (3-Nitro-phenyl)-methanol | M-NITROPHENYLMETHANOL | DTXSID0060698 | 3-Nitrobenzyl alcohol, for mass spectrometry, >=99.5% | NITROBENZYL ALCOHOL, 3- | SY005331 | FT-0632591 | BRN 2044769 | M-(HYDROXYMETHYL)NITROBENZENE | SC

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

It was employed as matrix during fast-atom bombardment mass spectrometry.It was used in isolation of palmitylated peptide fragment from bovine rhodopsin and its characterization by mass spectrometry.

Specifications

Synonyms

NOBA | (3-Nitrophenyl)methanol | (3-Nitro-phenyl)-methanol | M-NITROPHENYLMETHANOL | DTXSID0060698 | 3-Nitrobenzyl alcohol, for mass spectrometry, >=99.5% | NITROBENZYL ALCOHOL, 3- | SY005331 | FT-0632591 | BRN 2044769 | M-(HYDROXYMETHYL)NITROBENZENE | SC

Specifications & Purity

≥97%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504754355
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754355
• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])CO
• IUPAC Name: (3-nitrophenyl)methanol
• InChIKey: CWNPOQFCIIFQDM-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CO
• WGK Germany: 3
• RTECS: DP0657000
• Molecular Weight: 153.14
• Beilstein: 2044770
• Reaxy-Rn: 2044769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044769&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzyl alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzyl alcohol - Nitroaromatic compound - C-nitro compound - 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 - Hydrocarbon derivative - Organic zwitterion - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - 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: a small molecule

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

• Solubility: It is soluble in water.
• Sensitivity: Air Sensitive
• Flash Point(°F): 233.6 °F
• Flash Point(°C): 112 °C
• Boil Point(°C): 175-180°C/3mmHg
• Melt Point(°C): 29-33℃
• Molecular Weight: 153.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.043 Da
• Monoisotopic Mass: 153.043 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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