1,3-bis(chloromethyl)benzene

C8H8Cl2 — CID 12275

IUPAC1,3-bis(chloromethyl)benzene
SMILESClCc1cccc(CCl)c1
InChIInChI=1S/C8H8Cl2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
InChIKeyGRJWOKACBGZOKT-UHFFFAOYSA-N
MW175.06 g/mol
LogP3.16
Rot. Bonds2

About 1,3-bis(chloromethyl)benzene

1,3-bis(chloromethyl)benzene (PubChem CID 12275) has the molecular formula C8H8Cl2 and a molecular weight of 175.06 g/mol. Its IUPAC name is 1,3-bis(chloromethyl)benzene.

Molecular Properties

Compound Name1,3-bis(chloromethyl)benzene
PubChem CID12275
Molecular FormulaC8H8Cl2
Molecular Weight175.06 g/mol
Exact Mass174.00
IUPAC Name1,3-bis(chloromethyl)benzene
SMILESClCc1cccc(CCl)c1
InChIInChI=1S/C8H8Cl2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
InChIKeyGRJWOKACBGZOKT-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.06
LogP ≤ 53.16
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 1,3-bis(chloromethyl)benzene?
The IUPAC name of 1,3-bis(chloromethyl)benzene (CID 12275) is 1,3-bis(chloromethyl)benzene.
What is the SMILES notation for 1,3-bis(chloromethyl)benzene?
The canonical SMILES for 1,3-bis(chloromethyl)benzene is ClCc1cccc(CCl)c1.
What is the InChIKey of 1,3-bis(chloromethyl)benzene?
The InChIKey is GRJWOKACBGZOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2.
What are the key properties of 1,3-bis(chloromethyl)benzene?
1,3-bis(chloromethyl)benzene has a molecular weight of 175.06 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(chloromethyl)benzene is sourced from PubChem (CID 12275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).