3-bromo-5-(2-chloropropanoyl)benzoyl chloride

C10H7BrCl2O2 — CID 134625461

IUPAC3-bromo-5-(2-chloropropanoyl)benzoyl chloride
SMILESCC(Cl)C(=O)c1cc(Br)cc(C(=O)Cl)c1
InChIInChI=1S/C10H7BrCl2O2/c1-5(12)9(14)6-2-7(10(13)15)4-8(11)3-6/h2-5H,1H3
InChIKeyUMDGQEIQRKQNKK-UHFFFAOYSA-N
MW309.97 g/mol
LogP3.64
Rot. Bonds3

About 3-bromo-5-(2-chloropropanoyl)benzoyl chloride

3-bromo-5-(2-chloropropanoyl)benzoyl chloride (PubChem CID 134625461) has the molecular formula C10H7BrCl2O2 and a molecular weight of 309.97 g/mol. Its IUPAC name is 3-bromo-5-(2-chloropropanoyl)benzoyl chloride.

Molecular Properties

Compound Name3-bromo-5-(2-chloropropanoyl)benzoyl chloride
PubChem CID134625461
Molecular FormulaC10H7BrCl2O2
Molecular Weight309.97 g/mol
Exact Mass307.90
IUPAC Name3-bromo-5-(2-chloropropanoyl)benzoyl chloride
SMILESCC(Cl)C(=O)c1cc(Br)cc(C(=O)Cl)c1
InChIInChI=1S/C10H7BrCl2O2/c1-5(12)9(14)6-2-7(10(13)15)4-8(11)3-6/h2-5H,1H3
InChIKeyUMDGQEIQRKQNKK-UHFFFAOYSA-N
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.97
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene
CID 160659655
3-bromo-5-chlorobenzoyl chloride
CID 50998129
1-(3-bromo-5-chlorophenyl)-2-methylpropan-1-one
CID 103942633
methyl 3-chloro-5-(2-chloropropanoyl)benzoate
CID 134648935
methyl 3-(2-chloropropanoyl)-5-cyanobenzoate
CID 134648765
1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
CID 130838496
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
benzene-1,3,5-tricarbonyl chloride;cyclohexane
CID 174669579
1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130895809
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
CID 107955073
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chloropropanoyl)benzoyl chloride?
The IUPAC name of 3-bromo-5-(2-chloropropanoyl)benzoyl chloride (CID 134625461) is 3-bromo-5-(2-chloropropanoyl)benzoyl chloride.
What is the SMILES notation for 3-bromo-5-(2-chloropropanoyl)benzoyl chloride?
The canonical SMILES for 3-bromo-5-(2-chloropropanoyl)benzoyl chloride is CC(Cl)C(=O)c1cc(Br)cc(C(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-(2-chloropropanoyl)benzoyl chloride?
The InChIKey is UMDGQEIQRKQNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrCl2O2/c1-5(12)9(14)6-2-7(10(13)15)4-8(11)3-6/h2-5H,1H3.
What are the key properties of 3-bromo-5-(2-chloropropanoyl)benzoyl chloride?
3-bromo-5-(2-chloropropanoyl)benzoyl chloride has a molecular weight of 309.97 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chloropropanoyl)benzoyl chloride is sourced from PubChem (CID 134625461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).