2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid

C8H5Cl2FO3 — CID 130219312

IUPAC2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(CO)c(F)c1Cl
InChIInChI=1S/C8H5Cl2FO3/c9-5-1-3(8(13)14)6(10)7(11)4(5)2-12/h1,12H,2H2,(H,13,14)
InChIKeyQRVBLFQSLXWJCG-UHFFFAOYSA-N
MW239.03 g/mol
LogP2.32
Rot. Bonds2

About 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid

2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid (PubChem CID 130219312) has the molecular formula C8H5Cl2FO3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid
PubChem CID130219312
Molecular FormulaC8H5Cl2FO3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(CO)c(F)c1Cl
InChIInChI=1S/C8H5Cl2FO3/c9-5-1-3(8(13)14)6(10)7(11)4(5)2-12/h1,12H,2H2,(H,13,14)
InChIKeyQRVBLFQSLXWJCG-UHFFFAOYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-3-fluorobenzoic acid
CID 23173056
3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219313
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid
CID 159393179
2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077
5-chloro-2,3-bis(hydroxymethyl)benzoic acid
CID 174496001
3-chloro-4,5-bis(hydroxymethyl)benzoic acid
CID 90442235
2-chloro-5-fluoro-3-hydroxybenzoic acid
CID 131954804
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid?
The IUPAC name of 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid (CID 130219312) is 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid is O=C(O)c1cc(Cl)c(CO)c(F)c1Cl.
What is the InChIKey of 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid?
The InChIKey is QRVBLFQSLXWJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FO3/c9-5-1-3(8(13)14)6(10)7(11)4(5)2-12/h1,12H,2H2,(H,13,14).
What are the key properties of 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid?
2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid has a molecular weight of 239.03 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 130219312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).