2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid

C9H9ClO4 — CID 174761695

IUPAC2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
SMILESO=C(O)C(Cl)Oc1ccc(CO)cc1
InChIInChI=1S/C9H9ClO4/c10-8(9(12)13)14-7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2,(H,12,13)
InChIKeyURMIHMQJTCDAQO-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.21
Rot. Bonds4

About 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid

2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid (PubChem CID 174761695) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
PubChem CID174761695
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
SMILESO=C(O)C(Cl)Oc1ccc(CO)cc1
InChIInChI=1S/C9H9ClO4/c10-8(9(12)13)14-7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2,(H,12,13)
InChIKeyURMIHMQJTCDAQO-UHFFFAOYSA-N
XLogP1.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
CID 60705654
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082830
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
[4-[(2R)-2-(4-methylphenoxy)propyl]phenyl]methanol
CID 124567142
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
sodium 2-chloro-2-(4-chlorophenoxy)acetate
CID 53400621
2-ethoxy-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63073122
N-carbamoyl-2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082828

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid?
The IUPAC name of 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid (CID 174761695) is 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid?
The canonical SMILES for 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid is O=C(O)C(Cl)Oc1ccc(CO)cc1.
What is the InChIKey of 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid?
The InChIKey is URMIHMQJTCDAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c10-8(9(12)13)14-7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2,(H,12,13).
What are the key properties of 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid?
2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid has a molecular weight of 216.62 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid is sourced from PubChem (CID 174761695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).