butanoyl chloride

C4H7ClO — CID 8855

IUPACbutanoyl chloride
SMILESCCCC(=O)Cl
InChIInChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3
InChIKeyDVECBJCOGJRVPX-UHFFFAOYSA-N
MW106.55 g/mol
LogP1.55
Rot. Bonds2

About butanoyl chloride

butanoyl chloride (PubChem CID 8855) has the molecular formula C4H7ClO and a molecular weight of 106.55 g/mol. Its IUPAC name is butanoyl chloride.

Molecular Properties

Compound Namebutanoyl chloride
PubChem CID8855
Molecular FormulaC4H7ClO
Molecular Weight106.55 g/mol
Exact Mass106.02
IUPAC Namebutanoyl chloride
SMILESCCCC(=O)Cl
InChIInChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3
InChIKeyDVECBJCOGJRVPX-UHFFFAOYSA-N
XLogP1.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.55
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Propionyl chloride
CID 62324
Valeryl chloride
CID 61186
3-Chlorobutanoyl chloride
CID 11171023
(111C)propanoyl chloride
CID 451288
4-Fluorobutanoyl chloride
CID 13302102
2-Fluorobutanoyl chloride
CID 88079142
3-Chloro-butyryl chloride
CID 53660671
3-Trichlorogermylbutanoyl chloride
CID 13249036
(111C)butanoyl chloride
CID 451289
(311C)propanoyl chloride
CID 451295
Propanoylchloranium
CID 20732317
Propionyl chloride-1-13C, 99 atom % 13C
CID 12214090

Frequently Asked Questions

What is the IUPAC name of butanoyl chloride?
The IUPAC name of butanoyl chloride (CID 8855) is butanoyl chloride.
What is the SMILES notation for butanoyl chloride?
The canonical SMILES for butanoyl chloride is CCCC(=O)Cl.
What is the InChIKey of butanoyl chloride?
The InChIKey is DVECBJCOGJRVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3.
What are the key properties of butanoyl chloride?
butanoyl chloride has a molecular weight of 106.55 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl chloride is sourced from PubChem (CID 8855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).