chempirical

3-Chloro-3-methyl-1-butyne

C5H7ClCAS 1111-97-3102.56 g/mol

Open in Covalent MOL file
Cl
Alkyl halideAlkyne

Properties

Molecular formula
C5H7Cl
Molar mass
102.56 g/mol
Exact mass
102.0236 Da
Density
0.013 g/mL (at 18 °C)
Melting point
−61 °C
Boiling point
76 °C
logP
1.64Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
1111-97-3
SMILES
C#CC(C)(C)Cl
InChIKey
QSILYWCNPOLKPN-UHFFFAOYSA-N
InChI
InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3

Weigh it out

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

Names and synonyms

10 names
  • 1-Butyne, 3-chloro-3-methyl-
  • 3-Methyl-3-chloro-1-butyne
  • 2-Chloro-2-methyl-3-butyne
  • 2-Methyl-2-chloro-3-butyne
  • 3-Chloro-3-methylbutyne
  • α,α-Dimethylpropargyl chloride
  • 3-Methyl-3-chlorobutyne
  • 3-Methyl-1-butyn-3-yl chloride
  • NSC 16173
  • 2-Methyl-3-butyn-2-yl chloride

Work with 3-Chloro-3-methyl-1-butyne

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

3,3-Dimethyl-1-butyne917-92-042 % similar 2-Methylbut-3-yn-2-ol115-19-536 % similar 1,1-Dimethylpropargylamine2978-58-736 % similar

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

Same formula

5-Chloro-1-pentyne14267-92-6 1-Chloro-2-pentyne22592-15-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook