4-(3-chloropropyl)benzoyl chloride

C10H10Cl2O — CID 86624859

IUPAC4-(3-chloropropyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(CCCCl)cc1
InChIInChI=1S/C10H10Cl2O/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2,7H2
InChIKeyPEWPLFBTGQXUNE-UHFFFAOYSA-N
MW217.09 g/mol
LogP3.24
Rot. Bonds4

About 4-(3-chloropropyl)benzoyl chloride

4-(3-chloropropyl)benzoyl chloride (PubChem CID 86624859) has the molecular formula C10H10Cl2O and a molecular weight of 217.09 g/mol. Its IUPAC name is 4-(3-chloropropyl)benzoyl chloride.

Molecular Properties

Compound Name4-(3-chloropropyl)benzoyl chloride
PubChem CID86624859
Molecular FormulaC10H10Cl2O
Molecular Weight217.09 g/mol
Exact Mass216.01
IUPAC Name4-(3-chloropropyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(CCCCl)cc1
InChIInChI=1S/C10H10Cl2O/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2,7H2
InChIKeyPEWPLFBTGQXUNE-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
4-(2-chloro-2-oxoethyl)benzoyl chloride
CID 101055805
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438
4-(3-chloropropyl)aniline
CID 11805171
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
4-(2,3,3-trichloroprop-2-enyl)benzoyl chloride
CID 71409950
4-(2-chloroethyl)benzoate
CID 7019625
3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one
CID 18759605
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[4-(1-chloroethenyl)phenyl]benzoyl chloride
CID 145140793
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)benzoyl chloride?
The IUPAC name of 4-(3-chloropropyl)benzoyl chloride (CID 86624859) is 4-(3-chloropropyl)benzoyl chloride.
What is the SMILES notation for 4-(3-chloropropyl)benzoyl chloride?
The canonical SMILES for 4-(3-chloropropyl)benzoyl chloride is O=C(Cl)c1ccc(CCCCl)cc1.
What is the InChIKey of 4-(3-chloropropyl)benzoyl chloride?
The InChIKey is PEWPLFBTGQXUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2,7H2.
What are the key properties of 4-(3-chloropropyl)benzoyl chloride?
4-(3-chloropropyl)benzoyl chloride has a molecular weight of 217.09 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)benzoyl chloride is sourced from PubChem (CID 86624859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).