1-chloro-3-propoxybenzene

C9H11ClO — CID 21258630

IUPAC1-chloro-3-propoxybenzene
SMILESCCCOc1cccc(Cl)c1
InChIInChI=1S/C9H11ClO/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6H2,1H3
InChIKeyJDJIOQZPGMROOT-UHFFFAOYSA-N
MW170.64 g/mol
LogP3.13
Rot. Bonds3

About 1-chloro-3-propoxybenzene

1-chloro-3-propoxybenzene (PubChem CID 21258630) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-chloro-3-propoxybenzene.

Molecular Properties

Compound Name1-chloro-3-propoxybenzene
PubChem CID21258630
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name1-chloro-3-propoxybenzene
SMILESCCCOc1cccc(Cl)c1
InChIInChI=1S/C9H11ClO/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6H2,1H3
InChIKeyJDJIOQZPGMROOT-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propoxybenzene?
The IUPAC name of 1-chloro-3-propoxybenzene (CID 21258630) is 1-chloro-3-propoxybenzene.
What is the SMILES notation for 1-chloro-3-propoxybenzene?
The canonical SMILES for 1-chloro-3-propoxybenzene is CCCOc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-propoxybenzene?
The InChIKey is JDJIOQZPGMROOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-chloro-3-propoxybenzene?
1-chloro-3-propoxybenzene has a molecular weight of 170.64 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propoxybenzene is sourced from PubChem (CID 21258630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).