Basic information
- CAS
39180-26-2- Standard SMILES
CC(=O)C#Cc1ccc(Cl)cc1- InChIKey
HFASFWYORFMUJK-UHFFFAOYSA-N- Molecular formula
- C10H7ClO
- Average molar mass
- 178.61 g/mol
- Monoisotopic mass
- 178.0185425
Names & identifiers
- Preferred name
- 4-(4-Chlorophenyl)but-3-yn-2-one
- IUPAC
- 4-(4-chlorophenyl)but-3-yn-2-one
- English name
- 4-(4-chlorophenyl)-3-butyn-2-one
- Molecular formula
- C10H7ClO
- Molecular weight
- 178.62
Names & synonyms
4-(4-chlorophenyl)but-3-yn-2-one39180-26-24-(4-Chlorophenyl)-3-butyn-2-oneMFCD24689111Methyl p-chlorophenylethynyl ketoneSCHEMBL4487823DTXSID30344343HFASFWYORFMUJK-UHFFFAOYSA-N4-(4-Chlorophenyl)-3-butyn-2-one #DB-305040CS-0530793E87518
Show more names
3-Butyn-2-one, 4-(4-chlorophenyl)-
F782635
Database identifiers
- CAS
39180-26-2- PubChem CID
- 596077
- DTXSID
DTXSID30344343- Nikkaji
- J1.655.954G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Boiling point
- 282.7 · 282.7±23.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers4 total
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
上海源香科生物科技有限公司13248186658 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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