1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride

C22H30AlCl4FO5 — CID 157062858

IUPAC1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride
SMILESCC(C)(O)C(=O)c1cccc(CCl)c1.CC(C)(O)C(=O)c1ccccc1.CO.Cl[Al](Cl)Cl.F
InChIInChI=1S/C11H13ClO2.C10H12O2.CH4O.Al.3ClH.FH/c1-11(2,14)10(13)9-5-3-4-8(6-9)7-12;1-10(2,12)9(11)8-6-4-3-5-7-8;1-2;;;;;/h3-6,14H,7H2,1-2H3;3-7,12H,1-2H3;2H,1H3;;4*1H/q;;;+3;;;;/p-3
InChIKeyABNJOTJDTRUTAP-UHFFFAOYSA-K
MW562.27 g/mol
LogP5.47
Rot. Bonds5

About 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride

1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride (PubChem CID 157062858) has the molecular formula C22H30AlCl4FO5 and a molecular weight of 562.27 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride
PubChem CID157062858
Molecular FormulaC22H30AlCl4FO5
Molecular Weight562.27 g/mol
Exact Mass560.06
IUPAC Name1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride
SMILESCC(C)(O)C(=O)c1cccc(CCl)c1.CC(C)(O)C(=O)c1ccccc1.CO.Cl[Al](Cl)Cl.F
InChIInChI=1S/C11H13ClO2.C10H12O2.CH4O.Al.3ClH.FH/c1-11(2,14)10(13)9-5-3-4-8(6-9)7-12;1-10(2,12)9(11)8-6-4-3-5-7-8;1-2;;;;;/h3-6,14H,7H2,1-2H3;3-7,12H,1-2H3;2H,1H3;;4*1H/q;;;+3;;;;/p-3
InChIKeyABNJOTJDTRUTAP-UHFFFAOYSA-K
XLogP5.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.27
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
3-hydroxy-1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-3-methyl-4-phenylbutan-2-one
CID 175704977
3-(chloromethyl)benzoate chloride
CID 22464899
benzene;2-chloro-2-methyl-1-phenylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methane;2-methyl-1-phenylpropan-1-one;2-methylpropanoyl chloride;molecular chlorine;trichloroalumane
CID 157487770
3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide
CID 104827955
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
3-(chloromethyl)-N-[2-(N-methylanilino)ethyl]benzamide
CID 43347009
3-(chloromethyl)-N-ethyl-N-methylbenzamide
CID 43263325
3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide
CID 43346663
3-(chloromethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60893102

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride (CID 157062858) is 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride is CC(C)(O)C(=O)c1cccc(CCl)c1.CC(C)(O)C(=O)c1ccccc1.CO.Cl[Al](Cl)Cl.F.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride?
The InChIKey is ABNJOTJDTRUTAP-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H13ClO2.C10H12O2.CH4O.Al.3ClH.FH/c1-11(2,14)10(13)9-5-3-4-8(6-9)7-12;1-10(2,12)9(11)8-6-4-3-5-7-8;1-2;;;;;/h3-6,14H,7H2,1-2H3;3-7,12H,1-2H3;2H,1H3;;4*1H/q;;;+3;;;;/p-3.
What are the key properties of 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride?
1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride has a molecular weight of 562.27 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride is sourced from PubChem (CID 157062858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).