1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one

C10H10BrClO — CID 131096497

IUPAC1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(Br)cc(CCl)c1
InChIInChI=1S/C10H10BrClO/c1-7(13)2-8-3-9(6-12)5-10(11)4-8/h3-5H,2,6H2,1H3
InChIKeyKCMNJUPSCQSIIB-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.32
Rot. Bonds3

About 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one

1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one (PubChem CID 131096497) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
PubChem CID131096497
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(Br)cc(CCl)c1
InChIInChI=1S/C10H10BrClO/c1-7(13)2-8-3-9(6-12)5-10(11)4-8/h3-5H,2,6H2,1H3
InChIKeyKCMNJUPSCQSIIB-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-5-(chloromethyl)phenyl]propan-2-one
CID 131010312
1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 118832375
1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131413916
3-bromo-5-(2-oxopropyl)benzoic acid
CID 130980165
2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656167
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
CID 66898502
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one
CID 118815495
1-(3-bromo-5-iodophenyl)-3-chloropropan-2-one
CID 130849333
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
CID 134649146

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one (CID 131096497) is 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one is CC(=O)Cc1cc(Br)cc(CCl)c1.
What is the InChIKey of 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one?
The InChIKey is KCMNJUPSCQSIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c1-7(13)2-8-3-9(6-12)5-10(11)4-8/h3-5H,2,6H2,1H3.
What are the key properties of 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one?
1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one has a molecular weight of 261.55 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one is sourced from PubChem (CID 131096497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).