1-(1-chloroethyl)-2-methoxybenzene

C9H11ClO — CID 21398723

IUPAC1-(1-chloroethyl)-2-methoxybenzene
SMILESCOc1ccccc1C(C)Cl
InChIInChI=1S/C9H11ClO/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7H,1-2H3
InChIKeyUIXXSMPGNUPHSA-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.99
Rot. Bonds2

About 1-(1-chloroethyl)-2-methoxybenzene

1-(1-chloroethyl)-2-methoxybenzene (PubChem CID 21398723) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-(1-chloroethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-chloroethyl)-2-methoxybenzene
PubChem CID21398723
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name1-(1-chloroethyl)-2-methoxybenzene
SMILESCOc1ccccc1C(C)Cl
InChIInChI=1S/C9H11ClO/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7H,1-2H3
InChIKeyUIXXSMPGNUPHSA-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.99
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

Anethole
CID 637563
Estragole
CID 8815
4-Methylanisole
CID 7731
3-Methoxytoluene
CID 7530
cis-Anethole
CID 1549040
4-Propylanisole
CID 7702
2-Methylanisole
CID 33637
2,4-Dimethylanisole
CID 81221
4-Methoxystyrene
CID 12507
1-Ethyl-4-methoxybenzene
CID 73690
2-Methoxybiphenyl
CID 6835
2-Vinylanisole
CID 61153

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-2-methoxybenzene?
The IUPAC name of 1-(1-chloroethyl)-2-methoxybenzene (CID 21398723) is 1-(1-chloroethyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1-chloroethyl)-2-methoxybenzene?
The canonical SMILES for 1-(1-chloroethyl)-2-methoxybenzene is COc1ccccc1C(C)Cl.
What is the InChIKey of 1-(1-chloroethyl)-2-methoxybenzene?
The InChIKey is UIXXSMPGNUPHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7H,1-2H3.
What are the key properties of 1-(1-chloroethyl)-2-methoxybenzene?
1-(1-chloroethyl)-2-methoxybenzene has a molecular weight of 170.64 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-2-methoxybenzene is sourced from PubChem (CID 21398723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).