4-chloro(13C)benzoic acid

C7H5ClO2 — CID 66995527

IUPAC4-chloro(13C)benzoic acid
SMILESO=[13C](O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i7+1
InChIKeyXRHGYUZYPHTUJZ-CDYZYAPPSA-N
MW157.56 g/mol
LogP2.04
Rot. Bonds1

About 4-chloro(13C)benzoic acid

4-chloro(13C)benzoic acid (PubChem CID 66995527) has the molecular formula C7H5ClO2 and a molecular weight of 157.56 g/mol. Its IUPAC name is 4-chloro(13C)benzoic acid.

Molecular Properties

Compound Name4-chloro(13C)benzoic acid
PubChem CID66995527
Molecular FormulaC7H5ClO2
Molecular Weight157.56 g/mol
Exact Mass157.00
IUPAC Name4-chloro(13C)benzoic acid
SMILESO=[13C](O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i7+1
InChIKeyXRHGYUZYPHTUJZ-CDYZYAPPSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cesium;4-chlorobenzoic acid;fluoride
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4-chlorobenzoic acid;molecular hydrogen
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4-chlorobenzoic acid;fluoromethane
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terephthalic acid
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chromium;terephthalic acid
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bismuthane;terephthalic acid
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terephthalic acid;dihydrofluoride
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4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
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4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
terephthalic acid;trichlorobismuthane
CID 175456878
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
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ethene;terephthalic acid
CID 18755810

Frequently Asked Questions

What is the IUPAC name of 4-chloro(13C)benzoic acid?
The IUPAC name of 4-chloro(13C)benzoic acid (CID 66995527) is 4-chloro(13C)benzoic acid.
What is the SMILES notation for 4-chloro(13C)benzoic acid?
The canonical SMILES for 4-chloro(13C)benzoic acid is O=[13C](O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro(13C)benzoic acid?
The InChIKey is XRHGYUZYPHTUJZ-CDYZYAPPSA-N. The full InChI is InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i7+1.
What are the key properties of 4-chloro(13C)benzoic acid?
4-chloro(13C)benzoic acid has a molecular weight of 157.56 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro(13C)benzoic acid is sourced from PubChem (CID 66995527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).