(4-Bromo-2-thienyl)methanol - ≥98% , CAS No.79757-77-0

CAS: 79757-77-0 Cat. No.: B186670 Molecular Weight: 193.1 EC Number: 842-408-9

GRADE & PURITY ≥98%

Synonyms

4-bromo-thiophene-2-methanol | AKOS009097885 | (4-bromo-2-thienyl)methanol, AldrichCPR | B5060 | J-501366 | A9929 | (3-bromo-5-thienyl)methanol | 4-BROMOTHIOPHENE-2-METHANOL | PXZNJHHUYJRFPZ-UHFFFAOYSA-N | DTXSID60383705 | (4-bromanylthiophen-2-yl)methano

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-bromo-thiophene-2-methanol | AKOS009097885 | (4-bromo-2-thienyl)methanol, AldrichCPR | B5060 | J-501366 | A9929 | (3-bromo-5-thienyl)methanol | 4-BROMOTHIOPHENE-2-METHANOL | PXZNJHHUYJRFPZ-UHFFFAOYSA-N | DTXSID60383705 | (4-bromanylthiophen-2-yl)methano

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194012
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194012
• Canonical Smiles: C1=C(SC=C1Br)CO
• IUPAC Name: (4-bromothiophen-2-yl)methanol
• InChIKey: PXZNJHHUYJRFPZ-UHFFFAOYSA-N
• INCHI: 1S/C5H5BrOS/c6-4-1-5(2-7)8-3-4/h1,3,7H,2H2
• Isomeric SMILES: C1=C(SC=C1Br)CO
• Molecular Weight: 193.1
• Reaxy-Rn: 4369674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4369674&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Thiophenes Heteroaromatic compounds Primary alcohols Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organobromide - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive;light sensitive
• Flash Point(°C): 118 °C
• Melt Point(°C): 30 °C
• Molecular Weight: 193.060 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.924 Da
• Monoisotopic Mass: 191.924 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 78.800
• 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