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Molecule
3-Chloro-3-Methyl-1-Butyne
CAS: 1111-97-3 · C5H7Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1111-97-3
- Molecular Formula
- C5H7Cl
- Molecular Mass
- 102.56 g/mol
Identifiers
CAS Registry Number
1111-97-3
SMILES
C#CC(C)(C)Cl
InChI Key
QSILYWCNPOLKPN-UHFFFAOYSA-N
InChI
InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3
Names and Synonyms
- 3-Chloro-3-Methyl-1-Butyne Systematic Name
- 1-Butyne, 3-chloro-3-methyl- Synonym
- 3-Chloro-3-methyl-1-butyne Synonym
- 3-Methyl-3-chloro-1-butyne Synonym
- 2-Chloro-2-methyl-3-butyne Synonym
- 2-Methyl-2-chloro-3-butyne Synonym
- 3-Chloro-3-methylbutyne Synonym
- α,α-Dimethylpropargyl chloride Synonym
- 3-Methyl-3-chlorobutyne Synonym
- 3-Methyl-1-butyn-3-yl chloride Synonym
- NSC 16173 Synonym
- 2-Methyl-3-butyn-2-yl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.56 g/mol | CAS Common Chemistry |
| 102.564 g/mol | RDKit | |
| 102.561 g/mol | chempirical lib | |
| Density | 0.01 g/cm³ | CAS Common Chemistry |
| 0.013 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 76 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(C#C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSILYWCNPOLKPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61 °C | CAS Common Chemistry |
| Name | 3-Chloro-3-methyl-1-butyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.637 | RDKit |
| Molar Refractivity | 28.76499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 102.023627904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 102.56 g/mol; density = 0.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7Cl.
