(1-chloro-3-methoxypropyl)benzene

C10H13ClO — CID 592345

IUPAC(1-chloro-3-methoxypropyl)benzene
SMILESCOCCC(Cl)c1ccccc1
InChIInChI=1S/C10H13ClO/c1-12-8-7-10(11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyMFBQCYBKAPHBRL-UHFFFAOYSA-N
MW184.67 g/mol
LogP3.00
Rot. Bonds4

About (1-chloro-3-methoxypropyl)benzene

(1-chloro-3-methoxypropyl)benzene (PubChem CID 592345) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (1-chloro-3-methoxypropyl)benzene.

Molecular Properties

Compound Name(1-chloro-3-methoxypropyl)benzene
PubChem CID592345
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(1-chloro-3-methoxypropyl)benzene
SMILESCOCCC(Cl)c1ccccc1
InChIInChI=1S/C10H13ClO/c1-12-8-7-10(11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyMFBQCYBKAPHBRL-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.00
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-3-methoxypropyl)benzene?
The IUPAC name of (1-chloro-3-methoxypropyl)benzene (CID 592345) is (1-chloro-3-methoxypropyl)benzene.
What is the SMILES notation for (1-chloro-3-methoxypropyl)benzene?
The canonical SMILES for (1-chloro-3-methoxypropyl)benzene is COCCC(Cl)c1ccccc1.
What is the InChIKey of (1-chloro-3-methoxypropyl)benzene?
The InChIKey is MFBQCYBKAPHBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-12-8-7-10(11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of (1-chloro-3-methoxypropyl)benzene?
(1-chloro-3-methoxypropyl)benzene has a molecular weight of 184.67 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-methoxypropyl)benzene is sourced from PubChem (CID 592345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).