1-chloro-4-(1-chlorooctyl)benzene

C14H20Cl2 — CID 63429176

IUPAC1-chloro-4-(1-chlorooctyl)benzene
SMILESCCCCCCCC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C14H20Cl2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,14H,2-7H2,1H3
InChIKeyPUSRAHNONXOJCI-UHFFFAOYSA-N
MW259.22 g/mol
LogP5.98
Rot. Bonds7

About 1-chloro-4-(1-chlorooctyl)benzene

1-chloro-4-(1-chlorooctyl)benzene (PubChem CID 63429176) has the molecular formula C14H20Cl2 and a molecular weight of 259.22 g/mol. Its IUPAC name is 1-chloro-4-(1-chlorooctyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-chlorooctyl)benzene
PubChem CID63429176
Molecular FormulaC14H20Cl2
Molecular Weight259.22 g/mol
Exact Mass258.09
IUPAC Name1-chloro-4-(1-chlorooctyl)benzene
SMILESCCCCCCCC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C14H20Cl2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,14H,2-7H2,1H3
InChIKeyPUSRAHNONXOJCI-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.22
LogP ≤ 55.98
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-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
1-chloro-4-[4-(1-chloropentyl)phenyl]benzene
CID 22760341
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
1-(4-chlorophenyl)heptane-1-thiol
CID 173233874
1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
CID 114753675
2-(4-chlorophenyl)dodecan-1-amine
CID 79441361
2-(4-chlorophenyl)undecan-1-ol
CID 79437648
(1R,2S)-1-(4-chlorophenyl)nonane-1,2-diol
CID 15778521

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-chlorooctyl)benzene?
The IUPAC name of 1-chloro-4-(1-chlorooctyl)benzene (CID 63429176) is 1-chloro-4-(1-chlorooctyl)benzene.
What is the SMILES notation for 1-chloro-4-(1-chlorooctyl)benzene?
The canonical SMILES for 1-chloro-4-(1-chlorooctyl)benzene is CCCCCCCC(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-chlorooctyl)benzene?
The InChIKey is PUSRAHNONXOJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,14H,2-7H2,1H3.
What are the key properties of 1-chloro-4-(1-chlorooctyl)benzene?
1-chloro-4-(1-chlorooctyl)benzene has a molecular weight of 259.22 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chlorooctyl)benzene is sourced from PubChem (CID 63429176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).