3-Bromo-4-(hydroxymethyl)benzonitrile - ≥98% , CAS No.90110-98-8

CAS: 90110-98-8 Cat. No.: B195716 Molecular Weight: 212.04 EC Number: 989-577-6

GRADE & PURITY ≥98%

Synonyms

2-Bromo-4-cyanobenzylalcohol | 3-Bromo-4-hydroxymethylbenzonitrile | DTXSID40698485 | 3-Bromo-4-(hydroxymethyl)benzonitrile | CL9592 | 2-BROMO-4-CYANOBENZYL ALCOHOL | SY045951 | DS-7005 | J-508277 | Z1269221754 | AKOS015994848 | A860901 | FT-0697054 | LMK

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Bromo-4-cyanobenzylalcohol | 3-Bromo-4-hydroxymethylbenzonitrile | DTXSID40698485 | 3-Bromo-4-(hydroxymethyl)benzonitrile | CL9592 | 2-BROMO-4-CYANOBENZYL ALCOHOL | SY045951 | DS-7005 | J-508277 | Z1269221754 | AKOS015994848 | A860901 | FT-0697054 | LMK

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771240
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771240
• Canonical Smiles: C1=CC(=C(C=C1C#N)Br)CO
• IUPAC Name: 3-bromo-4-(hydroxymethyl)benzonitrile
• InChIKey: LMKVEJWFFPCGJC-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2
• Isomeric SMILES: C1=CC(=C(C=C1C#N)Br)CO
• Molecular Weight: 212.04
• Reaxy-Rn: 2640577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2640577&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Benzonitriles Bromobenzenes Aryl bromides Nitriles Primary alcohols Organopnictogen compounds Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Benzyl alcohol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carbonitrile - Nitrile - Alcohol - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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: 212.040 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.963 Da
• Monoisotopic Mass: 210.963 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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