chloro 4-formylbenzoate

C8H5ClO3 — CID 54418752

IUPACchloro 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCl)cc1
InChIInChI=1S/C8H5ClO3/c9-12-8(11)7-3-1-6(5-10)2-4-7/h1-5H
InChIKeyVZHPDBWPSWDDRZ-UHFFFAOYSA-N
MW184.58 g/mol
LogP1.81
Rot. Bonds2

About chloro 4-formylbenzoate

chloro 4-formylbenzoate (PubChem CID 54418752) has the molecular formula C8H5ClO3 and a molecular weight of 184.58 g/mol. Its IUPAC name is chloro 4-formylbenzoate.

Molecular Properties

Compound Namechloro 4-formylbenzoate
PubChem CID54418752
Molecular FormulaC8H5ClO3
Molecular Weight184.58 g/mol
Exact Mass183.99
IUPAC Namechloro 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCl)cc1
InChIInChI=1S/C8H5ClO3/c9-12-8(11)7-3-1-6(5-10)2-4-7/h1-5H
InChIKeyVZHPDBWPSWDDRZ-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 4-formylbenzoate
CID 91069506
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
chloro 4-chlorobenzoate
CID 67325757
methylamino 4-formylbenzoate
CID 166845078
(2,4-diformylphenyl) 4-formylbenzoate
CID 130308399
prop-1-en-2-yl 4-formylbenzoate
CID 11469547
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate
CID 154937153
4-formylbenzoate
CID 4289537
azanium 4-formylbenzoic acid
CID 21271797

Frequently Asked Questions

What is the IUPAC name of chloro 4-formylbenzoate?
The IUPAC name of chloro 4-formylbenzoate (CID 54418752) is chloro 4-formylbenzoate.
What is the SMILES notation for chloro 4-formylbenzoate?
The canonical SMILES for chloro 4-formylbenzoate is O=Cc1ccc(C(=O)OCl)cc1.
What is the InChIKey of chloro 4-formylbenzoate?
The InChIKey is VZHPDBWPSWDDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO3/c9-12-8(11)7-3-1-6(5-10)2-4-7/h1-5H.
What are the key properties of chloro 4-formylbenzoate?
chloro 4-formylbenzoate has a molecular weight of 184.58 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-formylbenzoate is sourced from PubChem (CID 54418752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).