5-butoxy-1,3-dichloro-2-(chloromethyl)benzene

C11H13Cl3O — CID 166904722

IUPAC5-butoxy-1,3-dichloro-2-(chloromethyl)benzene
SMILESCCCCOc1cc(Cl)c(CCl)c(Cl)c1
InChIInChI=1S/C11H13Cl3O/c1-2-3-4-15-8-5-10(13)9(7-12)11(14)6-8/h5-6H,2-4,7H2,1H3
InChIKeyODDNLSXXKOJOPV-UHFFFAOYSA-N
MW267.58 g/mol
LogP4.91
Rot. Bonds5

About 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene

5-butoxy-1,3-dichloro-2-(chloromethyl)benzene (PubChem CID 166904722) has the molecular formula C11H13Cl3O and a molecular weight of 267.58 g/mol. Its IUPAC name is 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene.

Molecular Properties

Compound Name5-butoxy-1,3-dichloro-2-(chloromethyl)benzene
PubChem CID166904722
Molecular FormulaC11H13Cl3O
Molecular Weight267.58 g/mol
Exact Mass266.00
IUPAC Name5-butoxy-1,3-dichloro-2-(chloromethyl)benzene
SMILESCCCCOc1cc(Cl)c(CCl)c(Cl)c1
InChIInChI=1S/C11H13Cl3O/c1-2-3-4-15-8-5-10(13)9(7-12)11(14)6-8/h5-6H,2-4,7H2,1H3
InChIKeyODDNLSXXKOJOPV-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tributoxybenzene
CID 15933337
1-butoxy-3,5-bis(chloromethyl)benzene
CID 89058586
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
2,4,6-tributoxyaniline
CID 130240432
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
2-chloro-4-decoxybenzonitrile
CID 102724082
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene?
The IUPAC name of 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene (CID 166904722) is 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene.
What is the SMILES notation for 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene?
The canonical SMILES for 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene is CCCCOc1cc(Cl)c(CCl)c(Cl)c1.
What is the InChIKey of 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene?
The InChIKey is ODDNLSXXKOJOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3O/c1-2-3-4-15-8-5-10(13)9(7-12)11(14)6-8/h5-6H,2-4,7H2,1H3.
What are the key properties of 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene?
5-butoxy-1,3-dichloro-2-(chloromethyl)benzene has a molecular weight of 267.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1,3-dichloro-2-(chloromethyl)benzene is sourced from PubChem (CID 166904722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).