1-Bromoheptane - ≥98% , CAS No.629-04-9

CAS: 629-04-9 Cat. No.: B109258 Formula: C₇H₁₅Br Molecular Weight: 179.1 Beilstein Registry Number: 1697160 EC Number: 211-068-8

GRADE & PURITY ≥98%

Synonyms

A834079 | B0598 | J-504464 | 1219805-66-9 | STL282743 | bromoheptane | bromo-heptane | bromomethylhexane | Heptyl bromide | NSC 7315 | n-heptylbromide | EINECS 211-068-8 | 1-Bromo heptane | 1-Bromoheptane, 99% | MFCD00000273 | 1219802-55-7 | 1 -bromohepta

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A834079 | B0598 | J-504464 | 1219805-66-9 | STL282743 | bromoheptane | bromo-heptane | bromomethylhexane | Heptyl bromide | NSC 7315 | n-heptylbromide | EINECS 211-068-8 | 1-Bromo heptane | 1-Bromoheptane, 99% | MFCD00000273 | 1219802-55-7 | 1 -bromohepta

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504752315

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752315

Canonical Smiles

CCCCCCCBr

IUPAC Name

1-bromoheptane

InChIKey

LSXKDWGTSHCFPP-UHFFFAOYSA-N

INCHI

1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3

Isomeric SMILES

CCCCCCCBr

WGK Germany

3

RTECS

MI8100000

UN Number

1993

Molecular Weight

179.1

Beilstein

1697160

Reaxy-Rn

1697160

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1697160&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organobromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organobromides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organobromides
• Alternative Parents: Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organobromide - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organobromides. These are compounds containing a chemical bond between a carbon atom and a bromine atom.
• 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: Insoluble in water; Soluble in Ether,Alcohol
• x_refractive_index: 1.4499
• x_flash_point_drop_fahrenheit: 140 °F
• x_flash_point_drop_centigrade: 60℃
• x_boil_point_char: 180 °C
• x_melt_point_char: -58°C
• Molecular Weight: 179.100 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 178.036 Da
• Monoisotopic Mass: 178.036 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 35.400
• 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