3-Bromo-1-propanol - ≥97% , CAS No.627-18-9

CAS: 627-18-9 Cat. No.: B108055 Molecular Weight: 138.99 Beilstein Registry Number: 969160 EC Number: 210-986-6

GRADE & PURITY ≥97%

Synonyms

3-Bromo-1-propanol, 97% | CHEBI:144333 | SB37999 | 3-bromopropane-1-ol | 3-Bromo-1-propanol | J-512126 | NCGC00091086-01 | STL371946 | 3-Bromopropanol-(1) | 3T4AXH68FH | BP-31189 | 3-bromanylpropan-1-ol | 3-bromo-propan-1-ol | 3-Bromopropan-1-ol | 3-bromo

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Reaction between 3-bromo-1-propanol, phenol and a series of phenols having substituents in 4-position has been studied in micellar media and in microemulsions based on cationic or a nonionic surfactant.

Application

Recently used as a grafting agent in the synthesis of recyclable reagents for Swern oxidation；3-Bromo-1-propanol was used in the synthesis of fluorescent halide-sensitive quinolinium dyes and molten salt-polymers. It was used in the synthesis of chiral, quaternary prolines via cyclization of quaternary amino acids.

Specifications

Synonyms

3-Bromo-1-propanol, 97% | CHEBI:144333 | SB37999 | 3-bromopropane-1-ol | 3-Bromo-1-propanol | J-512126 | NCGC00091086-01 | STL371946 | 3-Bromopropanol-(1) | 3T4AXH68FH | BP-31189 | 3-bromanylpropan-1-ol | 3-bromo-propan-1-ol | 3-Bromopropan-1-ol | 3-bromo

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488181618
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181618
• Canonical Smiles: C(CO)CBr
• IUPAC Name: 3-bromopropan-1-ol
• InChIKey: RQFUZUMFPRMVDX-UHFFFAOYSA-N
• INCHI: 1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2
• Isomeric SMILES: C(CO)CBr
• WGK Germany: 3
• RTECS: UA7385000
• Molecular Weight: 138.99
• Beilstein: 969160
• Reaxy-Rn: 969160
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969160&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• 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(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Associated Targets(non-human)

Salmonella typhimurium (15756 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 water (167 mg/ml at 20 °C), ethanol (slightly), and ether (slightly).Miscible with water. Slightly miscible with ethanol and ether.
• Sensitivity: Light &heat Sensitive
• Refractive Index: 1.488
• Flash Point(°F): 213.8 °F
• Flash Point(°C): 102 °C
• Boil Point(°C): 140°C
• Molecular Weight: 138.990 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 137.968 Da
• Monoisotopic Mass: 137.968 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 16.400
• 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

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