1,2,3-trichloro-4-deuteriobenzene

C6H3Cl3 — CID 21356452

IUPAC1,2,3-trichloro-4-deuteriobenzene
SMILES[2H]c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H/i2D
InChIKeyRELMFMZEBKVZJC-VMNATFBRSA-N
MW182.46 g/mol
LogP3.65
Rot. Bonds

About 1,2,3-trichloro-4-deuteriobenzene

1,2,3-trichloro-4-deuteriobenzene (PubChem CID 21356452) has the molecular formula C6H3Cl3 and a molecular weight of 182.46 g/mol. Its IUPAC name is 1,2,3-trichloro-4-deuteriobenzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-deuteriobenzene
PubChem CID21356452
Molecular FormulaC6H3Cl3
Molecular Weight182.46 g/mol
Exact Mass180.94
IUPAC Name1,2,3-trichloro-4-deuteriobenzene
SMILES[2H]c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H/i2D
InChIKeyRELMFMZEBKVZJC-VMNATFBRSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-deuteriobenzene?
The IUPAC name of 1,2,3-trichloro-4-deuteriobenzene (CID 21356452) is 1,2,3-trichloro-4-deuteriobenzene.
What is the SMILES notation for 1,2,3-trichloro-4-deuteriobenzene?
The canonical SMILES for 1,2,3-trichloro-4-deuteriobenzene is [2H]c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-deuteriobenzene?
The InChIKey is RELMFMZEBKVZJC-VMNATFBRSA-N. The full InChI is InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H/i2D.
What are the key properties of 1,2,3-trichloro-4-deuteriobenzene?
1,2,3-trichloro-4-deuteriobenzene has a molecular weight of 182.46 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-deuteriobenzene is sourced from PubChem (CID 21356452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).