chempirical

1-Chlorooctane

C8H17ClCAS 111-85-3148.67 g/mol

Open in Covalent MOL file
Cl
Alkyl halide

Properties

Molecular formula
C8H17Cl
Molar mass
148.67 g/mol
Exact mass
148.1019 Da
Density
0.8738 g/mL (at 20 °C)
Melting point
−57.8 °C
Boiling point
181.5 °C
logP
3.59Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
6

Identifiers

CAS number
111-85-3
SMILES
CCCCCCCCCl
InChIKey
CNDHHGUSRIZDSL-UHFFFAOYSA-N
InChI
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • Octane, 1-chloro-
  • Octyl chloride
  • n-Octyl chloride
  • 1-Octyl chloride
  • Caprylyl chloride
  • NSC 5406

Work with 1-Chlorooctane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Chlorodecane1002-69-3100 % similar 1-Chlorododecane112-52-7100 % similar 1-Chlorotetradecane2425-54-9100 % similar 1-Chlorononane2473-01-0100 % similar 1-Chlorooctadecane3386-33-2100 % similar 1-Chlorohexadecane4860-03-1100 % similar 1-Chlorohexane544-10-5100 % similar 1-Chloroheptane629-06-1100 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-(Chloromethyl)heptane123-04-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook