3-(3-bromophenyl)propanoyl chloride

C9H8BrClO — CID 12607235

IUPAC3-(3-bromophenyl)propanoyl chloride
SMILESO=C(Cl)CCc1cccc(Br)c1
InChIInChI=1S/C9H8BrClO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2
InChIKeyGMFDGVZMLPAATQ-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.15
Rot. Bonds3

About 3-(3-bromophenyl)propanoyl chloride

3-(3-bromophenyl)propanoyl chloride (PubChem CID 12607235) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-(3-bromophenyl)propanoyl chloride.

Molecular Properties

Compound Name3-(3-bromophenyl)propanoyl chloride
PubChem CID12607235
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name3-(3-bromophenyl)propanoyl chloride
SMILESO=C(Cl)CCc1cccc(Br)c1
InChIInChI=1S/C9H8BrClO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2
InChIKeyGMFDGVZMLPAATQ-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-1-chlorobutan-2-one
CID 39361872
3-(3-bromophenyl)propanamide
CID 20823841
3-(3-bromophenyl)propanamide;ethane
CID 91218964
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
2-(3-bromophenyl)ethanol
CID 2734090
3-(3-bromophenyl)-N-cyanopropanamide
CID 79193690
2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 60830103
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
iodo 2-(3-bromophenyl)acetate
CID 155449676
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
ethane;3-phenylpropanoyl chloride
CID 90742356

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)propanoyl chloride?
The IUPAC name of 3-(3-bromophenyl)propanoyl chloride (CID 12607235) is 3-(3-bromophenyl)propanoyl chloride.
What is the SMILES notation for 3-(3-bromophenyl)propanoyl chloride?
The canonical SMILES for 3-(3-bromophenyl)propanoyl chloride is O=C(Cl)CCc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)propanoyl chloride?
The InChIKey is GMFDGVZMLPAATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2.
What are the key properties of 3-(3-bromophenyl)propanoyl chloride?
3-(3-bromophenyl)propanoyl chloride has a molecular weight of 247.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)propanoyl chloride is sourced from PubChem (CID 12607235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).