benzoic acid;3-chlorobenzoic acid

C14H11ClO4 — CID 162034638

IUPACbenzoic acid;3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1.O=C(O)c1ccccc1
InChIInChI=1S/C7H5ClO2.C7H6O2/c8-6-3-1-2-5(4-6)7(9)10;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyYWMGYLIAENQFPK-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.42
Rot. Bonds2

About benzoic acid;3-chlorobenzoic acid

benzoic acid;3-chlorobenzoic acid (PubChem CID 162034638) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is benzoic acid;3-chlorobenzoic acid.

Molecular Properties

Compound Namebenzoic acid;3-chlorobenzoic acid
PubChem CID162034638
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Namebenzoic acid;3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1.O=C(O)c1ccccc1
InChIInChI=1S/C7H5ClO2.C7H6O2/c8-6-3-1-2-5(4-6)7(9)10;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyYWMGYLIAENQFPK-UHFFFAOYSA-N
XLogP3.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tetrakis(3-chlorobenzoic acid);bis(rhodium)
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benzoyl 3-chlorobenzenecarboperoxoate
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benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
Lithium benzoate, 99%
CID 57451198
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CID 87293530
CID 87293530

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-chlorobenzoic acid?
The IUPAC name of benzoic acid;3-chlorobenzoic acid (CID 162034638) is benzoic acid;3-chlorobenzoic acid.
What is the SMILES notation for benzoic acid;3-chlorobenzoic acid?
The canonical SMILES for benzoic acid;3-chlorobenzoic acid is O=C(O)c1cccc(Cl)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3-chlorobenzoic acid?
The InChIKey is YWMGYLIAENQFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C7H6O2/c8-6-3-1-2-5(4-6)7(9)10;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H,8,9).
What are the key properties of benzoic acid;3-chlorobenzoic acid?
benzoic acid;3-chlorobenzoic acid has a molecular weight of 278.69 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-chlorobenzoic acid is sourced from PubChem (CID 162034638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).