2,3,4,5,6-pentadeuteriobenzoyl chloride

C7H5ClO — CID 2724855

IUPAC2,3,4,5,6-pentadeuteriobenzoyl chloride
SMILES[2H]c1c([2H])c([2H])c(C(=O)Cl)c([2H])c1[2H]
InChIInChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
InChIKeyPASDCCFISLVPSO-RALIUCGRSA-N
MW145.60 g/mol
LogP2.07
Rot. Bonds1

About 2,3,4,5,6-pentadeuteriobenzoyl chloride

2,3,4,5,6-pentadeuteriobenzoyl chloride (PubChem CID 2724855) has the molecular formula C7H5ClO and a molecular weight of 145.60 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuteriobenzoyl chloride.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuteriobenzoyl chloride
PubChem CID2724855
Molecular FormulaC7H5ClO
Molecular Weight145.60 g/mol
Exact Mass145.03
IUPAC Name2,3,4,5,6-pentadeuteriobenzoyl chloride
SMILES[2H]c1c([2H])c([2H])c(C(=O)Cl)c([2H])c1[2H]
InChIInChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
InChIKeyPASDCCFISLVPSO-RALIUCGRSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.60
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuteriobenzoyl chloride?
The IUPAC name of 2,3,4,5,6-pentadeuteriobenzoyl chloride (CID 2724855) is 2,3,4,5,6-pentadeuteriobenzoyl chloride.
What is the SMILES notation for 2,3,4,5,6-pentadeuteriobenzoyl chloride?
The canonical SMILES for 2,3,4,5,6-pentadeuteriobenzoyl chloride is [2H]c1c([2H])c([2H])c(C(=O)Cl)c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuteriobenzoyl chloride?
The InChIKey is PASDCCFISLVPSO-RALIUCGRSA-N. The full InChI is InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D.
What are the key properties of 2,3,4,5,6-pentadeuteriobenzoyl chloride?
2,3,4,5,6-pentadeuteriobenzoyl chloride has a molecular weight of 145.60 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuteriobenzoyl chloride is sourced from PubChem (CID 2724855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).