2,2-bis(chloromethyl)pentylbenzene

C13H18Cl2 — CID 79447192

IUPAC2,2-bis(chloromethyl)pentylbenzene
SMILESCCCC(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C13H18Cl2/c1-2-8-13(10-14,11-15)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyJGMWGKXBJLXZPQ-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.49
Rot. Bonds6

About 2,2-bis(chloromethyl)pentylbenzene

2,2-bis(chloromethyl)pentylbenzene (PubChem CID 79447192) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 2,2-bis(chloromethyl)pentylbenzene.

Molecular Properties

Compound Name2,2-bis(chloromethyl)pentylbenzene
PubChem CID79447192
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name2,2-bis(chloromethyl)pentylbenzene
SMILESCCCC(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C13H18Cl2/c1-2-8-13(10-14,11-15)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyJGMWGKXBJLXZPQ-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.49
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

[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene
CID 141150481
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
1-phenylpentane-2,2-diol
CID 56635388
2,2-dimethylpentylbenzene
CID 15727699
[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene
CID 79447378
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
3,3-bis(chloromethyl)hexoxybenzene
CID 79447958
1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
CID 107310887
2,2-diethylundecylbenzene
CID 151975771
3-[2-benzyl-3-chloro-2-(chloromethyl)propyl]furan
CID 83183133
3-benzylhexan-3-amine
CID 79007389
[4-(chloromethyl)-4-methylheptyl]benzene
CID 66036487

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(chloromethyl)pentylbenzene?
The IUPAC name of 2,2-bis(chloromethyl)pentylbenzene (CID 79447192) is 2,2-bis(chloromethyl)pentylbenzene.
What is the SMILES notation for 2,2-bis(chloromethyl)pentylbenzene?
The canonical SMILES for 2,2-bis(chloromethyl)pentylbenzene is CCCC(CCl)(CCl)Cc1ccccc1.
What is the InChIKey of 2,2-bis(chloromethyl)pentylbenzene?
The InChIKey is JGMWGKXBJLXZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-2-8-13(10-14,11-15)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3.
What are the key properties of 2,2-bis(chloromethyl)pentylbenzene?
2,2-bis(chloromethyl)pentylbenzene has a molecular weight of 245.19 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(chloromethyl)pentylbenzene is sourced from PubChem (CID 79447192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).