2-Chloro-2-methoxyethylbenzene

C9H11ClO — CID 13570119

IUPAC(2-chloro-2-methoxyethyl)benzene
SMILESCOC(CC1=CC=CC=C1)Cl
InChIInChI=1S/C9H11ClO/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyQYJXXEPJCYRWBN-UHFFFAOYSA-N
MW170.63 g/mol
LogP2.80
Rot. Bonds3

About 2-Chloro-2-methoxyethylbenzene

2-Chloro-2-methoxyethylbenzene (PubChem CID 13570119) has the molecular formula C9H11ClO and a molecular weight of 170.63 g/mol. Its IUPAC name is (2-chloro-2-methoxyethyl)benzene.

Molecular Properties

Compound Name2-Chloro-2-methoxyethylbenzene
PubChem CID13570119
Molecular FormulaC9H11ClO
Molecular Weight170.63 g/mol
Exact Mass170.05
IUPAC Name(2-chloro-2-methoxyethyl)benzene
SMILESCOC(CC1=CC=CC=C1)Cl
InChIInChI=1S/C9H11ClO/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyQYJXXEPJCYRWBN-UHFFFAOYSA-N
XLogP2.80
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity99

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.63
LogP ≤ 52.80
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

Methyl phenethyl ether
CID 19089
Isoamyl phenethyl ether
CID 91978
Benzene, (2-ethoxyethyl)-
CID 74556
Benzene, [2-(1-methylethoxy)ethyl]-
CID 106442
2-Phenylethyl chloroacetate
CID 24062
1-Chloro-3-phenyl-2-propanol
CID 220867
((3-Chloropropoxy)methyl)benzene
CID 221505
Silicic acid, ethyl 2-phenylethyl ester
CID 138395832
(3-Chloro-1-methoxypropyl)benzene
CID 97992
Butyl phenethyl ether
CID 79240
Hydroxylamine, O-phenethyl-, hydrochloride
CID 202939
(3-Ethoxypropyl)benzene
CID 79929

Frequently Asked Questions

What is the IUPAC name of 2-Chloro-2-methoxyethylbenzene?
The IUPAC name of 2-Chloro-2-methoxyethylbenzene (CID 13570119) is (2-chloro-2-methoxyethyl)benzene.
What is the SMILES notation for 2-Chloro-2-methoxyethylbenzene?
The canonical SMILES for 2-Chloro-2-methoxyethylbenzene is COC(CC1=CC=CC=C1)Cl.
What is the InChIKey of 2-Chloro-2-methoxyethylbenzene?
The InChIKey is QYJXXEPJCYRWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of 2-Chloro-2-methoxyethylbenzene?
2-Chloro-2-methoxyethylbenzene has a molecular weight of 170.63 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Chloro-2-methoxyethylbenzene is sourced from PubChem (CID 13570119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).