1-butoxy-3,5-bis(chloromethyl)benzene

C12H16Cl2O — CID 89058586

IUPAC1-butoxy-3,5-bis(chloromethyl)benzene
SMILESCCCCOc1cc(CCl)cc(CCl)c1
InChIInChI=1S/C12H16Cl2O/c1-2-3-4-15-12-6-10(8-13)5-11(7-12)9-14/h5-7H,2-4,8-9H2,1H3
InChIKeyNZDPHYORRGEQDO-UHFFFAOYSA-N
MW247.16 g/mol
LogP4.34
Rot. Bonds6

About 1-butoxy-3,5-bis(chloromethyl)benzene

1-butoxy-3,5-bis(chloromethyl)benzene (PubChem CID 89058586) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-butoxy-3,5-bis(chloromethyl)benzene.

Molecular Properties

Compound Name1-butoxy-3,5-bis(chloromethyl)benzene
PubChem CID89058586
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name1-butoxy-3,5-bis(chloromethyl)benzene
SMILESCCCCOc1cc(CCl)cc(CCl)c1
InChIInChI=1S/C12H16Cl2O/c1-2-3-4-15-12-6-10(8-13)5-11(7-12)9-14/h5-7H,2-4,8-9H2,1H3
InChIKeyNZDPHYORRGEQDO-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 54.34
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-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1,3,5-tributoxybenzene
CID 15933337
(3-butoxy-5-butylphenyl)methanol
CID 118269486
5-butoxy-1,3-dichloro-2-(chloromethyl)benzene
CID 166904722
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035
(3,5-dipentoxyphenyl)methanol
CID 121005447
1-(2-butoxyethoxy)-4-(chloromethyl)benzene
CID 29003978
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
2-(2-butoxyethoxy)-5-(chloromethyl)-1,3-dimethylbenzene
CID 54956349

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3,5-bis(chloromethyl)benzene?
The IUPAC name of 1-butoxy-3,5-bis(chloromethyl)benzene (CID 89058586) is 1-butoxy-3,5-bis(chloromethyl)benzene.
What is the SMILES notation for 1-butoxy-3,5-bis(chloromethyl)benzene?
The canonical SMILES for 1-butoxy-3,5-bis(chloromethyl)benzene is CCCCOc1cc(CCl)cc(CCl)c1.
What is the InChIKey of 1-butoxy-3,5-bis(chloromethyl)benzene?
The InChIKey is NZDPHYORRGEQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-2-3-4-15-12-6-10(8-13)5-11(7-12)9-14/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 1-butoxy-3,5-bis(chloromethyl)benzene?
1-butoxy-3,5-bis(chloromethyl)benzene has a molecular weight of 247.16 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3,5-bis(chloromethyl)benzene is sourced from PubChem (CID 89058586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).