benzoic acid;benzoyl chloride

C14H11ClO3 — CID 87427055

IUPACbenzoic acid;benzoyl chloride
SMILESO=C(Cl)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H5ClO.C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9)
InChIKeyRKDPUZGBHWLCGU-UHFFFAOYSA-N
MW262.69 g/mol
LogP3.45
Rot. Bonds2

About benzoic acid;benzoyl chloride

benzoic acid;benzoyl chloride (PubChem CID 87427055) has the molecular formula C14H11ClO3 and a molecular weight of 262.69 g/mol. Its IUPAC name is benzoic acid;benzoyl chloride.

Molecular Properties

Compound Namebenzoic acid;benzoyl chloride
PubChem CID87427055
Molecular FormulaC14H11ClO3
Molecular Weight262.69 g/mol
Exact Mass262.04
IUPAC Namebenzoic acid;benzoyl chloride
SMILESO=C(Cl)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H5ClO.C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9)
InChIKeyRKDPUZGBHWLCGU-UHFFFAOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoyl chloride;selane
CID 174449470
benzoyl chloride;hydrazine
CID 19933227
benzoyl chloride;chromium;formaldehyde
CID 173282114
CID 87293530
CID 87293530
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
CID 174927932
Lithium benzoate, 99%
CID 57451198
benzoyl chloride;dimethyltin
CID 174591343

Frequently Asked Questions

What is the IUPAC name of benzoic acid;benzoyl chloride?
The IUPAC name of benzoic acid;benzoyl chloride (CID 87427055) is benzoic acid;benzoyl chloride.
What is the SMILES notation for benzoic acid;benzoyl chloride?
The canonical SMILES for benzoic acid;benzoyl chloride is O=C(Cl)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;benzoyl chloride?
The InChIKey is RKDPUZGBHWLCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO.C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h1-5H;1-5H,(H,8,9).
What are the key properties of benzoic acid;benzoyl chloride?
benzoic acid;benzoyl chloride has a molecular weight of 262.69 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;benzoyl chloride is sourced from PubChem (CID 87427055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).