4,6,7-trichloro-3H-2-benzofuran-1-one

C8H3Cl3O2 — CID 3039900

IUPAC4,6,7-trichloro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C8H3Cl3O2/c9-4-1-5(10)7(11)6-3(4)2-13-8(6)12/h1H,2H2
InChIKeyDKIOWBHTFNVXJA-UHFFFAOYSA-N
MW237.47 g/mol
LogP3.32
Rot. Bonds

About 4,6,7-trichloro-3H-2-benzofuran-1-one

4,6,7-trichloro-3H-2-benzofuran-1-one (PubChem CID 3039900) has the molecular formula C8H3Cl3O2 and a molecular weight of 237.47 g/mol. Its IUPAC name is 4,6,7-trichloro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4,6,7-trichloro-3H-2-benzofuran-1-one
PubChem CID3039900
Molecular FormulaC8H3Cl3O2
Molecular Weight237.47 g/mol
Exact Mass235.92
IUPAC Name4,6,7-trichloro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c(Cl)cc(Cl)c(Cl)c21
InChIInChI=1S/C8H3Cl3O2/c9-4-1-5(10)7(11)6-3(4)2-13-8(6)12/h1H,2H2
InChIKeyDKIOWBHTFNVXJA-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Tetrachlorophthalic anhydride
CID 8326
Fthalide
CID 33791
Dipropyl tetrachlorophthalate
CID 81346
3-Chlorophthalic anhydride
CID 67014
4-Chlorophthalic anhydride
CID 67044
3,6-Dichlorophthalic anhydride
CID 78218
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
4-Chlorophthalide
CID 3040300
4,5-Dichlorophthalic anhydride
CID 70334
Dibutyl tetrachlorophthalate
CID 76389
5-Chloro-1,3-dihydro-2-benzofuran-1-one
CID 241737
Benzoic acid, 3,4,5-trichloro-, ethyl ester
CID 14692896

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trichloro-3H-2-benzofuran-1-one?
The IUPAC name of 4,6,7-trichloro-3H-2-benzofuran-1-one (CID 3039900) is 4,6,7-trichloro-3H-2-benzofuran-1-one.
What is the SMILES notation for 4,6,7-trichloro-3H-2-benzofuran-1-one?
The canonical SMILES for 4,6,7-trichloro-3H-2-benzofuran-1-one is O=C1OCc2c(Cl)cc(Cl)c(Cl)c21.
What is the InChIKey of 4,6,7-trichloro-3H-2-benzofuran-1-one?
The InChIKey is DKIOWBHTFNVXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3O2/c9-4-1-5(10)7(11)6-3(4)2-13-8(6)12/h1H,2H2.
What are the key properties of 4,6,7-trichloro-3H-2-benzofuran-1-one?
4,6,7-trichloro-3H-2-benzofuran-1-one has a molecular weight of 237.47 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trichloro-3H-2-benzofuran-1-one is sourced from PubChem (CID 3039900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).