1,4-bis(chloromethyl)naphthalene

C12H10Cl2 — CID 23062

IUPAC1,4-bis(chloromethyl)naphthalene
SMILESClCc1ccc(CCl)c2ccccc12
InChIInChI=1S/C12H10Cl2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H,7-8H2
InChIKeyPMIHHEJEQAQZET-UHFFFAOYSA-N
MW225.12 g/mol
LogP4.32
Rot. Bonds2

About 1,4-bis(chloromethyl)naphthalene

1,4-bis(chloromethyl)naphthalene (PubChem CID 23062) has the molecular formula C12H10Cl2 and a molecular weight of 225.12 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)naphthalene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)naphthalene
PubChem CID23062
Molecular FormulaC12H10Cl2
Molecular Weight225.12 g/mol
Exact Mass224.02
IUPAC Name1,4-bis(chloromethyl)naphthalene
SMILESClCc1ccc(CCl)c2ccccc12
InChIInChI=1S/C12H10Cl2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H,7-8H2
InChIKeyPMIHHEJEQAQZET-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.12
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)naphthalene?
The IUPAC name of 1,4-bis(chloromethyl)naphthalene (CID 23062) is 1,4-bis(chloromethyl)naphthalene.
What is the SMILES notation for 1,4-bis(chloromethyl)naphthalene?
The canonical SMILES for 1,4-bis(chloromethyl)naphthalene is ClCc1ccc(CCl)c2ccccc12.
What is the InChIKey of 1,4-bis(chloromethyl)naphthalene?
The InChIKey is PMIHHEJEQAQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H,7-8H2.
What are the key properties of 1,4-bis(chloromethyl)naphthalene?
1,4-bis(chloromethyl)naphthalene has a molecular weight of 225.12 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)naphthalene is sourced from PubChem (CID 23062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).