Basic information
- CAS
1577-03-3- Standard SMILES
CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1- InChIKey
LXJZYHPGRKBVGF-UHFFFAOYSA-N- Molecular formula
- C13H15ClO
- Average molar mass
- 222.71 g/mol
- Monoisotopic mass
- 222.08114278
Names & identifiers
- Preferred name
- 5-(4-Chlorophenyl)-2,2-dimethylpent-4-en-3-one
- IUPAC
- 1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
- English name
- 1-(4-Chlorophenyl)-4,4-dimethylpent-1-en-3-one
- Molecular formula
- C13H15ClO
- Molecular weight
- 222.71
Names & synonyms
4-chlorobenzal pinacoloneSCHEMBL4731717DB-0891135-(4-chlorophenyl)-2,2-dimethylpent-4-en-3-one1-(4-Chlorophenyl)-4,4-dimethyl-1-penten-3-one1-(4-Chlorophenyl)-4,4-dimethylpent-1-en-3-one1-Penten-3-one, 1-(4-chlorophenyl)-4,4-dimethyl-
Database identifiers
- CAS
1577-03-3- PubChem CID
- 306049
- DTXSID
DTXSID8044595
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 85 · 85-85.5 °C
- Boiling point
- 332 · 332.0±17.0 °C(Predicted)
- Density
- 1.083 · 1.083±0.06 g/cm3(Predicted)
- Henry's Law Constant
- 4.8 · 4.8×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- FDA UNII
- 57 DJP999E2 · 57DJP999E2
- EPA Substance Registry System
- 1 · 1-Penten-3-one, 1-(4-chlorophenyl)-4,4-dimethyl- (1577-03-3)
- TSCA
- TSCA listed
- HS Code
- 2914790090 · 2914790090
- REACH Registrations
- Inactive
Safety & regulation
Safety data
- tsca
- TSCA listed
- hs_code
- 2914790090
- REACH Registrations
- Inactive
Chemistry & industry
Suppliers15 total
杭州品高化工有限公司0571-87658025 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
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湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
Longyan Tianhua Biological Technology Co., Ltd0086 18039857276 18039857276
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
青州达丰进出口有限公司16773308882 · [email protected]
重庆卡兰医药有限公司[email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
Related reactions
10 records
Compound notes
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