4-chlorobutanoic acid chloride

C4H7Cl2O2- — CID 53421306

IUPAC4-chlorobutanoic acid chloride
SMILESO=C(O)CCCCl.[Cl-]
InChIInChI=1S/C4H7ClO2.ClH/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);1H/p-1
InChIKeySZXUSRXTRIRKQO-UHFFFAOYSA-M
MW158.00 g/mol
LogP-1.91
Rot. Bonds3

About 4-chlorobutanoic acid chloride

4-chlorobutanoic acid chloride (PubChem CID 53421306) has the molecular formula C4H7Cl2O2- and a molecular weight of 158.00 g/mol. Its IUPAC name is 4-chlorobutanoic acid chloride.

Molecular Properties

Compound Name4-chlorobutanoic acid chloride
PubChem CID53421306
Molecular FormulaC4H7Cl2O2-
Molecular Weight158.00 g/mol
Exact Mass156.98
IUPAC Name4-chlorobutanoic acid chloride
SMILESO=C(O)CCCCl.[Cl-]
InChIInChI=1S/C4H7ClO2.ClH/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);1H/p-1
InChIKeySZXUSRXTRIRKQO-UHFFFAOYSA-M
XLogP-1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.00
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-chlorobutanoic acid;hydride
CID 174361289
7-chloroheptanoic acid
CID 13188
chloromethane;11-chloroundecanoic acid
CID 162366476
1-chloropentane;decanoic acid
CID 174719935
1-chloropentane;tetracosanoic acid
CID 174847534
3-chloropropanoic acid;indigane
CID 173230746
chloromethane;pentanedioic acid
CID 159659659
azane;3-chloropropanoic acid
CID 87695597
18-chlorooctadec-9-enoic acid
CID 54535239
4-chlorobutanoate chloride
CID 22118176
azane;bis(pentanedioic acid)
CID 138524332
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutanoic acid chloride?
The IUPAC name of 4-chlorobutanoic acid chloride (CID 53421306) is 4-chlorobutanoic acid chloride.
What is the SMILES notation for 4-chlorobutanoic acid chloride?
The canonical SMILES for 4-chlorobutanoic acid chloride is O=C(O)CCCCl.[Cl-].
What is the InChIKey of 4-chlorobutanoic acid chloride?
The InChIKey is SZXUSRXTRIRKQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7ClO2.ClH/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);1H/p-1.
What are the key properties of 4-chlorobutanoic acid chloride?
4-chlorobutanoic acid chloride has a molecular weight of 158.00 g/mol, XLogP of -1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutanoic acid chloride is sourced from PubChem (CID 53421306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).