1-chloro-3-[2-(chloromethyl)octyl]benzene

C15H22Cl2 — CID 66047919

IUPAC1-chloro-3-[2-(chloromethyl)octyl]benzene
SMILESCCCCCCC(CCl)Cc1cccc(Cl)c1
InChIInChI=1S/C15H22Cl2/c1-2-3-4-5-7-14(12-16)10-13-8-6-9-15(17)11-13/h6,8-9,11,14H,2-5,7,10,12H2,1H3
InChIKeyKLYFTQGAIMBVJL-UHFFFAOYSA-N
MW273.25 g/mol
LogP5.71
Rot. Bonds8

About 1-chloro-3-[2-(chloromethyl)octyl]benzene

1-chloro-3-[2-(chloromethyl)octyl]benzene (PubChem CID 66047919) has the molecular formula C15H22Cl2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-chloro-3-[2-(chloromethyl)octyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[2-(chloromethyl)octyl]benzene
PubChem CID66047919
Molecular FormulaC15H22Cl2
Molecular Weight273.25 g/mol
Exact Mass272.11
IUPAC Name1-chloro-3-[2-(chloromethyl)octyl]benzene
SMILESCCCCCCC(CCl)Cc1cccc(Cl)c1
InChIInChI=1S/C15H22Cl2/c1-2-3-4-5-7-14(12-16)10-13-8-6-9-15(17)11-13/h6,8-9,11,14H,2-5,7,10,12H2,1H3
InChIKeyKLYFTQGAIMBVJL-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.25
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
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1-chloro-3-(2-chloroheptyl)benzene
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CID 63412164
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979
1-(2-butylheptyl)-3-methylbenzene
CID 91430281
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498
N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine
CID 63522455
1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(chloromethyl)octyl]benzene?
The IUPAC name of 1-chloro-3-[2-(chloromethyl)octyl]benzene (CID 66047919) is 1-chloro-3-[2-(chloromethyl)octyl]benzene.
What is the SMILES notation for 1-chloro-3-[2-(chloromethyl)octyl]benzene?
The canonical SMILES for 1-chloro-3-[2-(chloromethyl)octyl]benzene is CCCCCCC(CCl)Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[2-(chloromethyl)octyl]benzene?
The InChIKey is KLYFTQGAIMBVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2/c1-2-3-4-5-7-14(12-16)10-13-8-6-9-15(17)11-13/h6,8-9,11,14H,2-5,7,10,12H2,1H3.
What are the key properties of 1-chloro-3-[2-(chloromethyl)octyl]benzene?
1-chloro-3-[2-(chloromethyl)octyl]benzene has a molecular weight of 273.25 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(chloromethyl)octyl]benzene is sourced from PubChem (CID 66047919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).