1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene

C17H19Cl3 — CID 157434401

IUPAC1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene
SMILESCC(C)(Cl)c1ccccc1.ClCc1ccc(CCl)cc1
InChIInChI=1S/C9H11Cl.C8H8Cl2/c1-9(2,10)8-6-4-3-5-7-8;9-5-7-1-2-8(6-10)4-3-7/h3-7H,1-2H3;1-4H,5-6H2
InChIKeyBQXQZFNANIHATH-UHFFFAOYSA-N
MW329.70 g/mol
LogP6.32
Rot. Bonds3

About 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene

1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene (PubChem CID 157434401) has the molecular formula C17H19Cl3 and a molecular weight of 329.70 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene
PubChem CID157434401
Molecular FormulaC17H19Cl3
Molecular Weight329.70 g/mol
Exact Mass328.06
IUPAC Name1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene
SMILESCC(C)(Cl)c1ccccc1.ClCc1ccc(CCl)cc1
InChIInChI=1S/C9H11Cl.C8H8Cl2/c1-9(2,10)8-6-4-3-5-7-8;9-5-7-1-2-8(6-10)4-3-7/h3-7H,1-2H3;1-4H,5-6H2
InChIKeyBQXQZFNANIHATH-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.70
LogP ≤ 56.32
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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene?
The IUPAC name of 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene (CID 157434401) is 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene?
The canonical SMILES for 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene is CC(C)(Cl)c1ccccc1.ClCc1ccc(CCl)cc1.
What is the InChIKey of 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene?
The InChIKey is BQXQZFNANIHATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl.C8H8Cl2/c1-9(2,10)8-6-4-3-5-7-8;9-5-7-1-2-8(6-10)4-3-7/h3-7H,1-2H3;1-4H,5-6H2.
What are the key properties of 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene?
1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene has a molecular weight of 329.70 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)benzene;2-chloropropan-2-ylbenzene is sourced from PubChem (CID 157434401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).