2-[4-(2-bromoethyl)phenyl]propanoyl chloride

C11H12BrClO — CID 175259133

IUPAC2-[4-(2-bromoethyl)phenyl]propanoyl chloride
SMILESCC(C(=O)Cl)c1ccc(CCBr)cc1
InChIInChI=1S/C11H12BrClO/c1-8(11(13)14)10-4-2-9(3-5-10)6-7-12/h2-5,8H,6-7H2,1H3
InChIKeyDGGOAPXTGUNZJJ-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.49
Rot. Bonds4

About 2-[4-(2-bromoethyl)phenyl]propanoyl chloride

2-[4-(2-bromoethyl)phenyl]propanoyl chloride (PubChem CID 175259133) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 2-[4-(2-bromoethyl)phenyl]propanoyl chloride.

Molecular Properties

Compound Name2-[4-(2-bromoethyl)phenyl]propanoyl chloride
PubChem CID175259133
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name2-[4-(2-bromoethyl)phenyl]propanoyl chloride
SMILESCC(C(=O)Cl)c1ccc(CCBr)cc1
InChIInChI=1S/C11H12BrClO/c1-8(11(13)14)10-4-2-9(3-5-10)6-7-12/h2-5,8H,6-7H2,1H3
InChIKeyDGGOAPXTGUNZJJ-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.49
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

2-(4-propan-2-ylphenyl)propanoyl chloride
CID 14553074
2-(4-methylphenyl)propanoyl chloride
CID 14946079
2-[4-[[2-(2-chloro-2-oxoethyl)phenyl]methyl]phenyl]propanoyl chloride
CID 13236174
2-(4-propylphenyl)propanoic acid
CID 14880971
2-[4-(2-bromoethyl)phenyl]-2-hydroxy-1-phenylethanone
CID 86260257
3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one
CID 129174735
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
CID 175136298
methyl 2-(4-propylphenyl)propanoate
CID 62801402
2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl chloride
CID 117047620
2-(4-butylphenyl)propanamide
CID 90926449
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
ethane;3-(4-propan-2-ylphenyl)propanamide
CID 142410323

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoethyl)phenyl]propanoyl chloride?
The IUPAC name of 2-[4-(2-bromoethyl)phenyl]propanoyl chloride (CID 175259133) is 2-[4-(2-bromoethyl)phenyl]propanoyl chloride.
What is the SMILES notation for 2-[4-(2-bromoethyl)phenyl]propanoyl chloride?
The canonical SMILES for 2-[4-(2-bromoethyl)phenyl]propanoyl chloride is CC(C(=O)Cl)c1ccc(CCBr)cc1.
What is the InChIKey of 2-[4-(2-bromoethyl)phenyl]propanoyl chloride?
The InChIKey is DGGOAPXTGUNZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-8(11(13)14)10-4-2-9(3-5-10)6-7-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-[4-(2-bromoethyl)phenyl]propanoyl chloride?
2-[4-(2-bromoethyl)phenyl]propanoyl chloride has a molecular weight of 275.57 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethyl)phenyl]propanoyl chloride is sourced from PubChem (CID 175259133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).