3-[3-(chloromethyl)phenoxy]propanoic acid

C10H11ClO3 — CID 54044579

IUPAC3-[3-(chloromethyl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(CCl)c1
InChIInChI=1S/C10H11ClO3/c11-7-8-2-1-3-9(6-8)14-5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)
InChIKeyLOQYKMVRCRDAHH-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.28
Rot. Bonds5

About 3-[3-(chloromethyl)phenoxy]propanoic acid

3-[3-(chloromethyl)phenoxy]propanoic acid (PubChem CID 54044579) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-[3-(chloromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(chloromethyl)phenoxy]propanoic acid
PubChem CID54044579
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name3-[3-(chloromethyl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(CCl)c1
InChIInChI=1S/C10H11ClO3/c11-7-8-2-1-3-9(6-8)14-5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)
InChIKeyLOQYKMVRCRDAHH-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.28
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

CID 131885829
CID 131885829
N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
CID 114302259
3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
CID 164593214
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
1-(chloromethyl)-3-(3-methylbutoxy)benzene
CID 28530201
3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
CID 82513156
1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410378
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[3-(chloromethyl)phenoxy]propanoic acid (CID 54044579) is 3-[3-(chloromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-(chloromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[3-(chloromethyl)phenoxy]propanoic acid is O=C(O)CCOc1cccc(CCl)c1.
What is the InChIKey of 3-[3-(chloromethyl)phenoxy]propanoic acid?
The InChIKey is LOQYKMVRCRDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c11-7-8-2-1-3-9(6-8)14-5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13).
What are the key properties of 3-[3-(chloromethyl)phenoxy]propanoic acid?
3-[3-(chloromethyl)phenoxy]propanoic acid has a molecular weight of 214.65 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 54044579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).