acetic acid;2-chloroacetic acid

C4H7ClO4 — CID 87108271

IUPACacetic acid;2-chloroacetic acid
SMILESCC(=O)O.O=C(O)CCl
InChIInChI=1S/C2H3ClO2.C2H4O2/c3-1-2(4)5;1-2(3)4/h1H2,(H,4,5);1H3,(H,3,4)
InChIKeyRFUZHZOLHOAGIX-UHFFFAOYSA-N
MW154.55 g/mol
LogP0.40
Rot. Bonds1

About acetic acid;2-chloroacetic acid

acetic acid;2-chloroacetic acid (PubChem CID 87108271) has the molecular formula C4H7ClO4 and a molecular weight of 154.55 g/mol. Its IUPAC name is acetic acid;2-chloroacetic acid.

Molecular Properties

Compound Nameacetic acid;2-chloroacetic acid
PubChem CID87108271
Molecular FormulaC4H7ClO4
Molecular Weight154.55 g/mol
Exact Mass154.00
IUPAC Nameacetic acid;2-chloroacetic acid
SMILESCC(=O)O.O=C(O)CCl
InChIInChI=1S/C2H3ClO2.C2H4O2/c3-1-2(4)5;1-2(3)4/h1H2,(H,4,5);1H3,(H,3,4)
InChIKeyRFUZHZOLHOAGIX-UHFFFAOYSA-N
XLogP0.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.55
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloroacetic acid;silver
CID 87585147
nonaheptacontasodium;nonakis(2-chloroacetic acid)
CID 173182170
2-chloroacetic acid;N,N-dimethylmethanamine
CID 87770829
acetic acid;(dichloromethane);methanol
CID 173388034
sodium;2-chloroacetic acid;trimethylsilanide
CID 159860782
acetic acid;chloromethanamine
CID 162328321
bis(2-chloroacetic acid);ethane-1,2-diol
CID 71439919
acetic acid;1-chloropropane
CID 162052108
2-chloroacetic acid;2-sulfanylacetic acid
CID 141375176
acetic acid;dysprosium;pentahydrate
CID 156775082
acetic acid
CID 158444727
azane;2-chloroacetic acid;heptadecane
CID 174502189

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloroacetic acid?
The IUPAC name of acetic acid;2-chloroacetic acid (CID 87108271) is acetic acid;2-chloroacetic acid.
What is the SMILES notation for acetic acid;2-chloroacetic acid?
The canonical SMILES for acetic acid;2-chloroacetic acid is CC(=O)O.O=C(O)CCl.
What is the InChIKey of acetic acid;2-chloroacetic acid?
The InChIKey is RFUZHZOLHOAGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClO2.C2H4O2/c3-1-2(4)5;1-2(3)4/h1H2,(H,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;2-chloroacetic acid?
acetic acid;2-chloroacetic acid has a molecular weight of 154.55 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloroacetic acid is sourced from PubChem (CID 87108271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).