2,4-dichlorobutan-2-ylbenzene

C10H12Cl2 — CID 91712568

IUPAC2,4-dichlorobutan-2-ylbenzene
SMILESCC(Cl)(CCCl)c1ccccc1
InChIInChI=1S/C10H12Cl2/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyAQOJEDLSKAEGIG-UHFFFAOYSA-N
MW203.11 g/mol
LogP3.77
Rot. Bonds3

About 2,4-dichlorobutan-2-ylbenzene

2,4-dichlorobutan-2-ylbenzene (PubChem CID 91712568) has the molecular formula C10H12Cl2 and a molecular weight of 203.11 g/mol. Its IUPAC name is 2,4-dichlorobutan-2-ylbenzene.

Molecular Properties

Compound Name2,4-dichlorobutan-2-ylbenzene
PubChem CID91712568
Molecular FormulaC10H12Cl2
Molecular Weight203.11 g/mol
Exact Mass202.03
IUPAC Name2,4-dichlorobutan-2-ylbenzene
SMILESCC(Cl)(CCCl)c1ccccc1
InChIInChI=1S/C10H12Cl2/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyAQOJEDLSKAEGIG-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.11
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-phenylpropan-1-ol
CID 21408065
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene
CID 157434401
[chloro(diphenyl)methyl]benzene;dichloromethane
CID 162037283
1-tert-butyl-4-[1-(4-tert-butylphenyl)-4-chloro-1-phenylbutyl]benzene
CID 15645325
dichloro-(1-chloro-2-phenylpropan-2-yl)-methylsilane
CID 69246763
1-amino-3-chloro-1-phenylpropan-1-ol
CID 175404294
tert-butylbenzene;chloromethane;ethane
CID 91149652
(12-chloro-2,2-dimethyl-3-phenyldodecan-3-yl)benzene
CID 151313012
(4-chloro-2,4-dimethylpentan-2-yl)benzene
CID 13095883
1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol
CID 57127681
2-phenylpropan-2-ylbenzene
CID 13065

Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobutan-2-ylbenzene?
The IUPAC name of 2,4-dichlorobutan-2-ylbenzene (CID 91712568) is 2,4-dichlorobutan-2-ylbenzene.
What is the SMILES notation for 2,4-dichlorobutan-2-ylbenzene?
The canonical SMILES for 2,4-dichlorobutan-2-ylbenzene is CC(Cl)(CCCl)c1ccccc1.
What is the InChIKey of 2,4-dichlorobutan-2-ylbenzene?
The InChIKey is AQOJEDLSKAEGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 2,4-dichlorobutan-2-ylbenzene?
2,4-dichlorobutan-2-ylbenzene has a molecular weight of 203.11 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobutan-2-ylbenzene is sourced from PubChem (CID 91712568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).