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

C41H52AlCl7O5 — CID 157487770

IUPACbenzene;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
SMILESC.CC(C)(Cl)C(=O)c1ccccc1.CC(C)(O)C(=O)c1ccccc1.CC(C)C(=O)Cl.CC(C)C(=O)c1ccccc1.ClCl.Cl[Al](Cl)Cl.c1ccccc1
InChIInChI=1S/C10H11ClO.C10H12O2.C10H12O.C6H6.C4H7ClO.CH4.Al.Cl2.3ClH/c1-10(2,11)9(12)8-6-4-3-5-7-8;1-10(2,12)9(11)8-6-4-3-5-7-8;1-8(2)10(11)9-6-4-3-5-7-9;1-2-4-6-5-3-1;1-3(2)4(5)6;;;1-2;;;/h3-7H,1-2H3;3-7,12H,1-2H3;3-8H,1-2H3;1-6H;3H,1-2H3;1H4;;;3*1H/q;;;;;;+3;;;;/p-3
InChIKeyBWXKZFZQPBFOFA-UHFFFAOYSA-K
MW900.02 g/mol
LogP13.85
Rot. Bonds7

About 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

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 (PubChem CID 157487770) has the molecular formula C41H52AlCl7O5 and a molecular weight of 900.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene;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
PubChem CID157487770
Molecular FormulaC41H52AlCl7O5
Molecular Weight900.02 g/mol
Exact Mass896.14
IUPAC Namebenzene;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
SMILESC.CC(C)(Cl)C(=O)c1ccccc1.CC(C)(O)C(=O)c1ccccc1.CC(C)C(=O)Cl.CC(C)C(=O)c1ccccc1.ClCl.Cl[Al](Cl)Cl.c1ccccc1
InChIInChI=1S/C10H11ClO.C10H12O2.C10H12O.C6H6.C4H7ClO.CH4.Al.Cl2.3ClH/c1-10(2,11)9(12)8-6-4-3-5-7-8;1-10(2,12)9(11)8-6-4-3-5-7-8;1-8(2)10(11)9-6-4-3-5-7-9;1-2-4-6-5-3-1;1-3(2)4(5)6;;;1-2;;;/h3-7H,1-2H3;3-7,12H,1-2H3;3-8H,1-2H3;1-6H;3H,1-2H3;1H4;;;3*1H/q;;;;;;+3;;;;/p-3
InChIKeyBWXKZFZQPBFOFA-UHFFFAOYSA-K
XLogP13.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

fluorobenzene;1-(4-fluorophenyl)-2-methylpropan-1-one;2-methylpropanoyl chloride;trichloroalumane
CID 159184008
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
1-[3-(chloromethyl)phenyl]-2-hydroxy-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one;methanol;trichloroalumane;hydrofluoride
CID 157062858
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate
CID 141355000
2-methylpropanoyl chloride;toluene
CID 174958428
(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride
CID 154417690
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
2-hydroxy-2-methyl-1-[4-[methylamino(phenyl)methyl]phenyl]propan-1-one
CID 68740587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(Cl)C(=O)c1ccccc1.CC(C)(O)C(=O)c1ccccc1.CC(C)C(=O)Cl.CC(C)C(=O)c1ccccc1.ClCl.Cl[Al](Cl)Cl.c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BWXKZFZQPBFOFA-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H11ClO.C10H12O2.C10H12O.C6H6.C4H7ClO.CH4.Al.Cl2.3ClH/c1-10(2,11)9(12)8-6-4-3-5-7-8;1-10(2,12)9(11)8-6-4-3-5-7-8;1-8(2)10(11)9-6-4-3-5-7-9;1-2-4-6-5-3-1;1-3(2)4(5)6;;;1-2;;;/h3-7H,1-2H3;3-7,12H,1-2H3;3-8H,1-2H3;1-6H;3H,1-2H3;1H4;;;3*1H/q;;;;;;+3;;;;/p-3.
What are the key properties of 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?
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 has a molecular weight of 900.02 g/mol, XLogP of 13.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157487770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).