1-[3-(chloromethoxy)phenyl]ethanone

C9H9ClO2 — CID 79531382

IUPAC1-[3-(chloromethoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCl)c1
InChIInChI=1S/C9H9ClO2/c1-7(11)8-3-2-4-9(5-8)12-6-10/h2-5H,6H2,1H3
InChIKeyQMUHKIZMFRUACI-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.46
Rot. Bonds3

About 1-[3-(chloromethoxy)phenyl]ethanone

1-[3-(chloromethoxy)phenyl]ethanone (PubChem CID 79531382) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 1-[3-(chloromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(chloromethoxy)phenyl]ethanone
PubChem CID79531382
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name1-[3-(chloromethoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCl)c1
InChIInChI=1S/C9H9ClO2/c1-7(11)8-3-2-4-9(5-8)12-6-10/h2-5H,6H2,1H3
InChIKeyQMUHKIZMFRUACI-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-[[hydroxy(dimethyl)-λ4-sulfanyl]methoxy]phenyl]ethanone
CID 144853014
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
(3-acetylphenyl) carbonochloridate
CID 13097700
3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
CID 79623207
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(chloromethoxy)phenyl]ethanone (CID 79531382) is 1-[3-(chloromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(chloromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(chloromethoxy)phenyl]ethanone is CC(=O)c1cccc(OCCl)c1.
What is the InChIKey of 1-[3-(chloromethoxy)phenyl]ethanone?
The InChIKey is QMUHKIZMFRUACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-7(11)8-3-2-4-9(5-8)12-6-10/h2-5H,6H2,1H3.
What are the key properties of 1-[3-(chloromethoxy)phenyl]ethanone?
1-[3-(chloromethoxy)phenyl]ethanone has a molecular weight of 184.62 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethoxy)phenyl]ethanone is sourced from PubChem (CID 79531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).