phenyl 2,3-dichloropropanoate

C9H8Cl2O2 — CID 15055281

IUPACphenyl 2,3-dichloropropanoate
SMILESO=C(Oc1ccccc1)C(Cl)CCl
InChIInChI=1S/C9H8Cl2O2/c10-6-8(11)9(12)13-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyFKIITUBWYLAEQH-UHFFFAOYSA-N
MW219.07 g/mol
LogP2.44
Rot. Bonds3

About phenyl 2,3-dichloropropanoate

phenyl 2,3-dichloropropanoate (PubChem CID 15055281) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is phenyl 2,3-dichloropropanoate.

Molecular Properties

Compound Namephenyl 2,3-dichloropropanoate
PubChem CID15055281
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Namephenyl 2,3-dichloropropanoate
SMILESO=C(Oc1ccccc1)C(Cl)CCl
InChIInChI=1S/C9H8Cl2O2/c10-6-8(11)9(12)13-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyFKIITUBWYLAEQH-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-bromo-2-chloroacetate
CID 174609883
(2-fluorophenyl) 2,3-dichloropropanoate
CID 171472839
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate
CID 89478690
phenyl 2-(azidomethyl)-3-chloropropanoate
CID 131700258
phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
methanamine;phenyl carbonochloridate
CID 91260916
phenyl 2-fluoro-2-phenylsulfanylacetate
CID 15882411
2-phenoxycarbonylpentanoic acid
CID 54073131

Frequently Asked Questions

What is the IUPAC name of phenyl 2,3-dichloropropanoate?
The IUPAC name of phenyl 2,3-dichloropropanoate (CID 15055281) is phenyl 2,3-dichloropropanoate.
What is the SMILES notation for phenyl 2,3-dichloropropanoate?
The canonical SMILES for phenyl 2,3-dichloropropanoate is O=C(Oc1ccccc1)C(Cl)CCl.
What is the InChIKey of phenyl 2,3-dichloropropanoate?
The InChIKey is FKIITUBWYLAEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2/c10-6-8(11)9(12)13-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of phenyl 2,3-dichloropropanoate?
phenyl 2,3-dichloropropanoate has a molecular weight of 219.07 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3-dichloropropanoate is sourced from PubChem (CID 15055281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).