3-chloropropanoic acid;phenol

C9H11ClO3 — CID 174770989

IUPAC3-chloropropanoic acid;phenol
SMILESO=C(O)CCCl.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H5ClO2/c7-6-4-2-1-3-5-6;4-2-1-3(5)6/h1-5,7H;1-2H2,(H,5,6)
InChIKeyFHZIKSYXCHMYMV-UHFFFAOYSA-N
MW202.64 g/mol
LogP2.09
Rot. Bonds2

About 3-chloropropanoic acid;phenol

3-chloropropanoic acid;phenol (PubChem CID 174770989) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 3-chloropropanoic acid;phenol.

Molecular Properties

Compound Name3-chloropropanoic acid;phenol
PubChem CID174770989
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name3-chloropropanoic acid;phenol
SMILESO=C(O)CCCl.Oc1ccccc1
InChIInChI=1S/C6H6O.C3H5ClO2/c7-6-4-2-1-3-5-6;4-2-1-3(5)6/h1-5,7H;1-2H2,(H,5,6)
InChIKeyFHZIKSYXCHMYMV-UHFFFAOYSA-N
XLogP2.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.09
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

benzene;3-chloropropanoic acid
CID 70473560
pentanedioic acid;phenol
CID 160999244
carbonochloridic acid;phenol
CID 87237620
3-chloropropanoic acid;indigane
CID 173230746
azane;3-chloropropanoic acid
CID 87695597
molecular oxygen;phenol
CID 141080591
benzene;hypochlorous acid;phenol
CID 174898371
molecular hydrogen;phenol
CID 86607438
phenol;propanoyl chloride
CID 174946561
acetic acid;phenol
CID 70537927
calcium;hydride;octadecanoic acid;phenol
CID 173411979
azane;hypochlorous acid;phenol
CID 159093398

Frequently Asked Questions

What is the IUPAC name of 3-chloropropanoic acid;phenol?
The IUPAC name of 3-chloropropanoic acid;phenol (CID 174770989) is 3-chloropropanoic acid;phenol.
What is the SMILES notation for 3-chloropropanoic acid;phenol?
The canonical SMILES for 3-chloropropanoic acid;phenol is O=C(O)CCCl.Oc1ccccc1.
What is the InChIKey of 3-chloropropanoic acid;phenol?
The InChIKey is FHZIKSYXCHMYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C3H5ClO2/c7-6-4-2-1-3-5-6;4-2-1-3(5)6/h1-5,7H;1-2H2,(H,5,6).
What are the key properties of 3-chloropropanoic acid;phenol?
3-chloropropanoic acid;phenol has a molecular weight of 202.64 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropanoic acid;phenol is sourced from PubChem (CID 174770989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).