1-benzofuran-4-carbonyl chloride

C9H5ClO2 — CID 23450130

IUPAC1-benzofuran-4-carbonyl chloride
SMILESO=C(Cl)c1cccc2occc12
InChIInChI=1S/C9H5ClO2/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H
InChIKeyLKRFEKDIARVXQR-UHFFFAOYSA-N
MW180.59 g/mol
LogP2.81
Rot. Bonds1

About 1-benzofuran-4-carbonyl chloride

1-benzofuran-4-carbonyl chloride (PubChem CID 23450130) has the molecular formula C9H5ClO2 and a molecular weight of 180.59 g/mol. Its IUPAC name is 1-benzofuran-4-carbonyl chloride.

Molecular Properties

Compound Name1-benzofuran-4-carbonyl chloride
PubChem CID23450130
Molecular FormulaC9H5ClO2
Molecular Weight180.59 g/mol
Exact Mass180.00
IUPAC Name1-benzofuran-4-carbonyl chloride
SMILESO=C(Cl)c1cccc2occc12
InChIInChI=1S/C9H5ClO2/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H
InChIKeyLKRFEKDIARVXQR-UHFFFAOYSA-N
XLogP2.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1,4,5-tricarbonyl chloride
CID 139807498
N-[2-(cyclopropanecarbonylamino)ethyl]-1-benzofuran-4-carboxamide
CID 68724609
N-[[(2S)-azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018181
N-[(2R)-3-amino-2-methyl-3-oxopropyl]-1-benzofuran-4-carboxamide
CID 71223636
2-(1-benzofuran-4-yl)but-2-enedinitrile
CID 68793193
N-(azetidin-2-ylmethyl)-1-benzofuran-4-carboxamide;hydrochloride
CID 67018178
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
CID 117310807
N-[2-(cyclohexanecarbonylamino)ethyl]-1-benzofuran-4-carboxamide
CID 68725879
N-[(4R)-5-amino-4-methyl-5-oxopentyl]-1-benzofuran-4-carboxamide
CID 173107015
N-[(4S)-5-amino-4-methyl-5-oxopentyl]-1-benzofuran-4-carboxamide
CID 173106870
azane;chromen-4-one
CID 175189895
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-4-carbonyl chloride?
The IUPAC name of 1-benzofuran-4-carbonyl chloride (CID 23450130) is 1-benzofuran-4-carbonyl chloride.
What is the SMILES notation for 1-benzofuran-4-carbonyl chloride?
The canonical SMILES for 1-benzofuran-4-carbonyl chloride is O=C(Cl)c1cccc2occc12.
What is the InChIKey of 1-benzofuran-4-carbonyl chloride?
The InChIKey is LKRFEKDIARVXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H.
What are the key properties of 1-benzofuran-4-carbonyl chloride?
1-benzofuran-4-carbonyl chloride has a molecular weight of 180.59 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-4-carbonyl chloride is sourced from PubChem (CID 23450130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).