4-bromobutyl 3-chlorobenzoate

C11H12BrClO2 — CID 12029497

IUPAC4-bromobutyl 3-chlorobenzoate
SMILESO=C(OCCCCBr)c1cccc(Cl)c1
InChIInChI=1S/C11H12BrClO2/c12-6-1-2-7-15-11(14)9-4-3-5-10(13)8-9/h3-5,8H,1-2,6-7H2
InChIKeyROWQDXGVIWXXCD-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.67
Rot. Bonds5

About 4-bromobutyl 3-chlorobenzoate

4-bromobutyl 3-chlorobenzoate (PubChem CID 12029497) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 4-bromobutyl 3-chlorobenzoate.

Molecular Properties

Compound Name4-bromobutyl 3-chlorobenzoate
PubChem CID12029497
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name4-bromobutyl 3-chlorobenzoate
SMILESO=C(OCCCCBr)c1cccc(Cl)c1
InChIInChI=1S/C11H12BrClO2/c12-6-1-2-7-15-11(14)9-4-3-5-10(13)8-9/h3-5,8H,1-2,6-7H2
InChIKeyROWQDXGVIWXXCD-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromoethyl 3-chlorobenzoate
CID 21411127
octyl 3-chlorobenzoate
CID 527808
3-(2,3-dimethylcyclopropyl)propyl 3-chlorobenzoate
CID 174674888
4-(1,2-dimethylcyclopropyl)butyl 3-chlorobenzoate
CID 174674855
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
2-propoxyethyl 3-chlorobenzoate
CID 71145499
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 3-chlorobenzoate?
The IUPAC name of 4-bromobutyl 3-chlorobenzoate (CID 12029497) is 4-bromobutyl 3-chlorobenzoate.
What is the SMILES notation for 4-bromobutyl 3-chlorobenzoate?
The canonical SMILES for 4-bromobutyl 3-chlorobenzoate is O=C(OCCCCBr)c1cccc(Cl)c1.
What is the InChIKey of 4-bromobutyl 3-chlorobenzoate?
The InChIKey is ROWQDXGVIWXXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c12-6-1-2-7-15-11(14)9-4-3-5-10(13)8-9/h3-5,8H,1-2,6-7H2.
What are the key properties of 4-bromobutyl 3-chlorobenzoate?
4-bromobutyl 3-chlorobenzoate has a molecular weight of 291.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 3-chlorobenzoate is sourced from PubChem (CID 12029497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).