1-chloroethoxymethylbenzene

C9H11ClO — CID 12510706

IUPAC1-chloroethoxymethylbenzene
SMILESCC(Cl)OCc1ccccc1
InChIInChI=1S/C9H11ClO/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAGGPGYQJSCKFDS-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.79
Rot. Bonds3

About 1-chloroethoxymethylbenzene

1-chloroethoxymethylbenzene (PubChem CID 12510706) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-chloroethoxymethylbenzene.

Molecular Properties

Compound Name1-chloroethoxymethylbenzene
PubChem CID12510706
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name1-chloroethoxymethylbenzene
SMILESCC(Cl)OCc1ccccc1
InChIInChI=1S/C9H11ClO/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAGGPGYQJSCKFDS-UHFFFAOYSA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloroethoxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
butan-2-yloxymethylbenzene;ethane
CID 161043537
1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
1-chloroprop-2-enoxymethylbenzene
CID 175273540
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
N,N-diethyl-1-phenylmethoxyethanamine
CID 22369442
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024

Frequently Asked Questions

What is the IUPAC name of 1-chloroethoxymethylbenzene?
The IUPAC name of 1-chloroethoxymethylbenzene (CID 12510706) is 1-chloroethoxymethylbenzene.
What is the SMILES notation for 1-chloroethoxymethylbenzene?
The canonical SMILES for 1-chloroethoxymethylbenzene is CC(Cl)OCc1ccccc1.
What is the InChIKey of 1-chloroethoxymethylbenzene?
The InChIKey is AGGPGYQJSCKFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-chloroethoxymethylbenzene?
1-chloroethoxymethylbenzene has a molecular weight of 170.64 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethoxymethylbenzene is sourced from PubChem (CID 12510706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).