3-chloro-3-phenoxypropanoic acid

C9H9ClO3 — CID 91230963

IUPAC3-chloro-3-phenoxypropanoic acid
SMILESO=C(O)CC(Cl)Oc1ccccc1
InChIInChI=1S/C9H9ClO3/c10-8(6-9(11)12)13-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeyDVFTYLDYLPTRFB-UHFFFAOYSA-N
MW200.62 g/mol
LogP2.11
Rot. Bonds4

About 3-chloro-3-phenoxypropanoic acid

3-chloro-3-phenoxypropanoic acid (PubChem CID 91230963) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is 3-chloro-3-phenoxypropanoic acid.

Molecular Properties

Compound Name3-chloro-3-phenoxypropanoic acid
PubChem CID91230963
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name3-chloro-3-phenoxypropanoic acid
SMILESO=C(O)CC(Cl)Oc1ccccc1
InChIInChI=1S/C9H9ClO3/c10-8(6-9(11)12)13-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
InChIKeyDVFTYLDYLPTRFB-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-4-phenoxybutanoic acid
CID 70522058
(3S)-3-(3,4-dichlorophenyl)-3-phenoxypropanoic acid
CID 145185611
3-chloro-3-phenylpropanoic acid
CID 22742526
3-hydroxybutanoic acid;3-hydroxy-2-phenoxybutanoic acid
CID 157112950
1-chloro-1-phenoxybutane-2,3-dione
CID 87706379
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
2-methylidene-4,4-diphenoxybutanoic acid
CID 90113490
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
3-chloro-4-phenylbutanoic acid
CID 22472024
phenyl 2-bromo-2-chloroacetate
CID 174609883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-phenoxypropanoic acid?
The IUPAC name of 3-chloro-3-phenoxypropanoic acid (CID 91230963) is 3-chloro-3-phenoxypropanoic acid.
What is the SMILES notation for 3-chloro-3-phenoxypropanoic acid?
The canonical SMILES for 3-chloro-3-phenoxypropanoic acid is O=C(O)CC(Cl)Oc1ccccc1.
What is the InChIKey of 3-chloro-3-phenoxypropanoic acid?
The InChIKey is DVFTYLDYLPTRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c10-8(6-9(11)12)13-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12).
What are the key properties of 3-chloro-3-phenoxypropanoic acid?
3-chloro-3-phenoxypropanoic acid has a molecular weight of 200.62 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-phenoxypropanoic acid is sourced from PubChem (CID 91230963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).