1-(chloromethoxy)ethylbenzene

C9H11ClO — CID 13140582

IUPAC1-(chloromethoxy)ethylbenzene
SMILESCC(OCCl)c1ccccc1
InChIInChI=1S/C9H11ClO/c1-8(11-7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyCJIUXPHNZMDQEE-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.96
Rot. Bonds3

About 1-(chloromethoxy)ethylbenzene

1-(chloromethoxy)ethylbenzene (PubChem CID 13140582) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-(chloromethoxy)ethylbenzene.

Molecular Properties

Compound Name1-(chloromethoxy)ethylbenzene
PubChem CID13140582
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name1-(chloromethoxy)ethylbenzene
SMILESCC(OCCl)c1ccccc1
InChIInChI=1S/C9H11ClO/c1-8(11-7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyCJIUXPHNZMDQEE-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-(2-bromoethoxy)ethylbenzene
CID 24688557
1-phenyl-2-(1-phenylethoxy)ethanol
CID 57324442
1-pentoxyethylbenzene;hydrate
CID 174634303
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-(cyclopentylmethoxy)ethylbenzene
CID 90167891
[(1R)-1-[(2S)-pentan-2-yl]oxyethyl]benzene
CID 139248421
N-[2-(1-phenylethoxy)ethyl]propan-1-amine
CID 62444581
5-(1-phenylethoxy)pentanenitrile
CID 55136374
2-ethyl-2-(1-phenylethoxymethyl)butane-1-sulfonyl chloride
CID 65003433
4-(chloromethyl)-2-[2-(1-phenylethoxy)ethyl]-1,3-thiazole
CID 43320242
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
1-phenyl-4-(1-propoxyethyl)benzene
CID 56976373

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethoxy)ethylbenzene?
The IUPAC name of 1-(chloromethoxy)ethylbenzene (CID 13140582) is 1-(chloromethoxy)ethylbenzene.
What is the SMILES notation for 1-(chloromethoxy)ethylbenzene?
The canonical SMILES for 1-(chloromethoxy)ethylbenzene is CC(OCCl)c1ccccc1.
What is the InChIKey of 1-(chloromethoxy)ethylbenzene?
The InChIKey is CJIUXPHNZMDQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-8(11-7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-(chloromethoxy)ethylbenzene?
1-(chloromethoxy)ethylbenzene has a molecular weight of 170.64 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethoxy)ethylbenzene is sourced from PubChem (CID 13140582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).