4-methoxybenzoyl chloride

C8H7ClO2 — CID 7477

IUPAC4-methoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKeyMXMOTZIXVICDSD-UHFFFAOYSA-N
MW170.59 g/mol
LogP2.07
Rot. Bonds2

About 4-methoxybenzoyl chloride

4-methoxybenzoyl chloride (PubChem CID 7477) has the molecular formula C8H7ClO2 and a molecular weight of 170.59 g/mol. Its IUPAC name is 4-methoxybenzoyl chloride.

Molecular Properties

Compound Name4-methoxybenzoyl chloride
PubChem CID7477
Molecular FormulaC8H7ClO2
Molecular Weight170.59 g/mol
Exact Mass170.01
IUPAC Name4-methoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKeyMXMOTZIXVICDSD-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methoxybenzoyl chloride?
The IUPAC name of 4-methoxybenzoyl chloride (CID 7477) is 4-methoxybenzoyl chloride.
What is the SMILES notation for 4-methoxybenzoyl chloride?
The canonical SMILES for 4-methoxybenzoyl chloride is COc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-methoxybenzoyl chloride?
The InChIKey is MXMOTZIXVICDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3.
What are the key properties of 4-methoxybenzoyl chloride?
4-methoxybenzoyl chloride has a molecular weight of 170.59 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzoyl chloride is sourced from PubChem (CID 7477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).