2-chloro-2-phenylbutanoyl chloride

C10H10Cl2O — CID 174602040

IUPAC2-chloro-2-phenylbutanoyl chloride
SMILESCCC(Cl)(C(=O)Cl)c1ccccc1
InChIInChI=1S/C10H10Cl2O/c1-2-10(12,9(11)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyNDUVHEXYTAAOIM-UHFFFAOYSA-N
MW217.10 g/mol
LogP3.30
Rot. Bonds3

About 2-chloro-2-phenylbutanoyl chloride

2-chloro-2-phenylbutanoyl chloride (PubChem CID 174602040) has the molecular formula C10H10Cl2O and a molecular weight of 217.10 g/mol. Its IUPAC name is 2-chloro-2-phenylbutanoyl chloride.

Molecular Properties

Compound Name2-chloro-2-phenylbutanoyl chloride
PubChem CID174602040
Molecular FormulaC10H10Cl2O
Molecular Weight217.10 g/mol
Exact Mass216.01
IUPAC Name2-chloro-2-phenylbutanoyl chloride
SMILESCCC(Cl)(C(=O)Cl)c1ccccc1
InChIInChI=1S/C10H10Cl2O/c1-2-10(12,9(11)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyNDUVHEXYTAAOIM-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trichloro-3-methylbut-2-en-2-yl) (2S)-2-chloro-2-phenylbutanoate
CID 102049621
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
1-chloro-1,1,3,3-tetraphenylpentan-2-one
CID 172999770
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
2-chloro-4-oxo-2-phenylbutanoic acid
CID 151405289
4-chloro-4-phenyloctadecan-3-one
CID 70425101
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
2-(dichloroamino)-2-phenylbutanoic acid
CID 87554429
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
CID 13396368
4-ethyl-4-phenylhexan-3-one
CID 63083231
4,4,4-triphenylbutanoyl chloride
CID 15254182
2,2-dibromo-2-phenylacetyl chloride
CID 56990356

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-phenylbutanoyl chloride?
The IUPAC name of 2-chloro-2-phenylbutanoyl chloride (CID 174602040) is 2-chloro-2-phenylbutanoyl chloride.
What is the SMILES notation for 2-chloro-2-phenylbutanoyl chloride?
The canonical SMILES for 2-chloro-2-phenylbutanoyl chloride is CCC(Cl)(C(=O)Cl)c1ccccc1.
What is the InChIKey of 2-chloro-2-phenylbutanoyl chloride?
The InChIKey is NDUVHEXYTAAOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O/c1-2-10(12,9(11)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of 2-chloro-2-phenylbutanoyl chloride?
2-chloro-2-phenylbutanoyl chloride has a molecular weight of 217.10 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenylbutanoyl chloride is sourced from PubChem (CID 174602040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).