3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride

C18H14Cl6O3 — CID 158459582

IUPAC3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride
SMILESO=C(Cl)CCCCl.O=C(Cl)c1ccc(Cl)cc1.O=C(Cl)c1cccc(Cl)c1
InChIInChI=1S/2C7H4Cl2O.C4H6Cl2O/c8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;5-3-1-2-4(6)7/h2*1-4H;1-3H2
InChIKeyHEZPNRQQAKUFRN-UHFFFAOYSA-N
MW491.03 g/mol
LogP7.21
Rot. Bonds5

About 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride

3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride (PubChem CID 158459582) has the molecular formula C18H14Cl6O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride.

Molecular Properties

Compound Name3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride
PubChem CID158459582
Molecular FormulaC18H14Cl6O3
Molecular Weight491.03 g/mol
Exact Mass487.91
IUPAC Name3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride
SMILESO=C(Cl)CCCCl.O=C(Cl)c1ccc(Cl)cc1.O=C(Cl)c1cccc(Cl)c1
InChIInChI=1S/2C7H4Cl2O.C4H6Cl2O/c8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;5-3-1-2-4(6)7/h2*1-4H;1-3H2
InChIKeyHEZPNRQQAKUFRN-UHFFFAOYSA-N
XLogP7.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-chloro-1-(3-chlorophenyl)heptan-1-one
CID 24723859
3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride
CID 160723063
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
CID 159698256
3-(4-carbonochloridoylbenzoyl)benzoyl chloride
CID 54548654
chlorobenzene;pentanoyl chloride
CID 174976374
3-chloro-N-(5-chloropentan-2-yl)benzamide
CID 114305976
4-(3-chloropropyl)benzoyl chloride
CID 86624859
4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
CID 160876717
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
4-[3-(4-carbonochloridoylbenzoyl)benzoyl]benzoyl chloride
CID 88641482
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride?
The IUPAC name of 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride (CID 158459582) is 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride.
What is the SMILES notation for 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride?
The canonical SMILES for 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride is O=C(Cl)CCCCl.O=C(Cl)c1ccc(Cl)cc1.O=C(Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride?
The InChIKey is HEZPNRQQAKUFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4Cl2O.C4H6Cl2O/c8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;5-3-1-2-4(6)7/h2*1-4H;1-3H2.
What are the key properties of 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride?
3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride has a molecular weight of 491.03 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzoyl chloride;4-chlorobenzoyl chloride;4-chlorobutanoyl chloride is sourced from PubChem (CID 158459582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).