Basic information
- CAS
29552-15-6- Standard SMILES
CC(C)(O)C#CCl- InChIKey
MEPXEEKWGQKRHI-UHFFFAOYSA-N- Molecular formula
- C5H7ClO
- Average molar mass
- 118.56 g/mol
- Monoisotopic mass
- 118.0185425
Names & identifiers
- Preferred name
- 3-Butyn-2-ol, 4-chloro-2-methyl-
- IUPAC
- 4-chloro-2-methylbut-3-yn-2-ol
Names & synonyms
3-Butyn-2-ol, 4-chloro-2-methyl-4-Chloro-2-methyl-3-butyn-2-ol29552-15-64-chloro-2-methylbut-3-yn-2-olBRN 1742143SCHEMBL7015715DTXSID10183737
Database identifiers
- CAS
29552-15-6- PubChem CID
- 207271
- DTXSID
DTXSID10183737- Nikkaji
- J65.786G
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 115
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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