2-chloro-3-(3-chlorophenyl)propanoic acid

C9H8Cl2O2 — CID 10867759

IUPAC2-chloro-3-(3-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cl)Cc1cccc(Cl)c1
InChIInChI=1S/C9H8Cl2O2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyKLAVIQFFKNXGJT-UHFFFAOYSA-N
MW219.07 g/mol
LogP2.57
Rot. Bonds3

About 2-chloro-3-(3-chlorophenyl)propanoic acid

2-chloro-3-(3-chlorophenyl)propanoic acid (PubChem CID 10867759) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is 2-chloro-3-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(3-chlorophenyl)propanoic acid
PubChem CID10867759
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Name2-chloro-3-(3-chlorophenyl)propanoic acid
SMILESO=C(O)C(Cl)Cc1cccc(Cl)c1
InChIInChI=1S/C9H8Cl2O2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyKLAVIQFFKNXGJT-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.57
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

(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
3-(3-chlorophenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104573378
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-chlorophenyl)propanoic acid?
The IUPAC name of 2-chloro-3-(3-chlorophenyl)propanoic acid (CID 10867759) is 2-chloro-3-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-chloro-3-(3-chlorophenyl)propanoic acid?
The canonical SMILES for 2-chloro-3-(3-chlorophenyl)propanoic acid is O=C(O)C(Cl)Cc1cccc(Cl)c1.
What is the InChIKey of 2-chloro-3-(3-chlorophenyl)propanoic acid?
The InChIKey is KLAVIQFFKNXGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5H2,(H,12,13).
What are the key properties of 2-chloro-3-(3-chlorophenyl)propanoic acid?
2-chloro-3-(3-chlorophenyl)propanoic acid has a molecular weight of 219.07 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 10867759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).