3-Bromo-4-methoxybenzonitrile - ≥98%(GC) , CAS No.117572-79-9

CAS: 117572-79-9 Cat. No.: B152144 Molecular Weight: 212.05 Beilstein Registry Number: 10(2)104 EC Number: 601-486-2

GRADE & PURITY ≥98%(GC)

Synonyms

Maybridge4_001971 | STR08293 | 3-Bromo-4-methoxylbenzonitrile | CK2129 | 3-Bromo-4-methoxybenzonitrile, 99% | DTXSID20352917 | HMS1526J13 | AKOS000304734 | QHWZMDRKTYTPEE-UHFFFAOYSA-N | W-204949 | 2-Bromo-4-cyanoanisole | MFCD00143097 | 2-Bromo-4-(trifluo

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

application：

3-Bromo-4-methoxybenzonitrile is used to prepare 3-bromo-2-iodo-4-methoxy-benzonitrile. It is also used as pharmaceutical intermediates

Specifications

Synonyms

Maybridge4_001971 | STR08293 | 3-Bromo-4-methoxylbenzonitrile | CK2129 | 3-Bromo-4-methoxybenzonitrile, 99% | DTXSID20352917 | HMS1526J13 | AKOS000304734 | QHWZMDRKTYTPEE-UHFFFAOYSA-N | W-204949 | 2-Bromo-4-cyanoanisole | MFCD00143097 | 2-Bromo-4-(trifluo

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488191323
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191323
• Canonical Smiles: COC1=C(C=C(C=C1)C#N)Br
• IUPAC Name: 3-bromo-4-methoxybenzonitrile
• InChIKey: QHWZMDRKTYTPEE-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C#N)Br
• WGK Germany: 3
• Molecular Weight: 212.05
• Beilstein: 10(2)104
• Reaxy-Rn: 3246576
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3246576&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ether - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Solubility: Soluble in methanol
• Sensitivity: Sensitive to light and air
• Melt Point(°C): 120-124℃
• Molecular Weight: 212.040 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.963 Da
• Monoisotopic Mass: 210.963 Da
• Topological Polar Surface Area: 33.000 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