(1-chloro-2-methoxyethyl)benzene

C9H11ClO — CID 14269118

IUPAC(1-chloro-2-methoxyethyl)benzene
SMILESCOCC(Cl)c1ccccc1
InChIInChI=1S/C9H11ClO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyJUQNKMSMIOMGNJ-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.61
Rot. Bonds3

About (1-chloro-2-methoxyethyl)benzene

(1-chloro-2-methoxyethyl)benzene (PubChem CID 14269118) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is (1-chloro-2-methoxyethyl)benzene.

Molecular Properties

Compound Name(1-chloro-2-methoxyethyl)benzene
PubChem CID14269118
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name(1-chloro-2-methoxyethyl)benzene
SMILESCOCC(Cl)c1ccccc1
InChIInChI=1S/C9H11ClO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyJUQNKMSMIOMGNJ-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methoxyethyl)benzene?
The IUPAC name of (1-chloro-2-methoxyethyl)benzene (CID 14269118) is (1-chloro-2-methoxyethyl)benzene.
What is the SMILES notation for (1-chloro-2-methoxyethyl)benzene?
The canonical SMILES for (1-chloro-2-methoxyethyl)benzene is COCC(Cl)c1ccccc1.
What is the InChIKey of (1-chloro-2-methoxyethyl)benzene?
The InChIKey is JUQNKMSMIOMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of (1-chloro-2-methoxyethyl)benzene?
(1-chloro-2-methoxyethyl)benzene has a molecular weight of 170.64 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methoxyethyl)benzene is sourced from PubChem (CID 14269118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).