3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid

C8H6ClFO3 — CID 130219313

IUPAC3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(F)c(CO)c(Cl)c1
InChIInChI=1S/C8H6ClFO3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13)
InChIKeyJCOHSWNCYRCDSY-UHFFFAOYSA-N
MW204.58 g/mol
LogP1.67
Rot. Bonds2

About 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid

3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid (PubChem CID 130219313) has the molecular formula C8H6ClFO3 and a molecular weight of 204.58 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
PubChem CID130219313
Molecular FormulaC8H6ClFO3
Molecular Weight204.58 g/mol
Exact Mass204.00
IUPAC Name3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(F)c(CO)c(Cl)c1
InChIInChI=1S/C8H6ClFO3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13)
InChIKeyJCOHSWNCYRCDSY-UHFFFAOYSA-N
XLogP1.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.58
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
3-chloro-4,5-bis(hydroxymethyl)benzoic acid
CID 90442235
3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
CID 176697364
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
(2,4-dichloro-6-fluorophenyl)methanol
CID 118642652
4-chloro-3-fluorobenzoic acid
CID 2736536
4-(2-carboxyethyl)-3,5-difluorobenzoic acid
CID 117331908
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
2,5-dichloro-3-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219312
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
sodium 3,4,5-trichlorobenzoic acid
CID 155920302

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid (CID 130219313) is 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid is O=C(O)c1cc(F)c(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid?
The InChIKey is JCOHSWNCYRCDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13).
What are the key properties of 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid?
3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid has a molecular weight of 204.58 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 130219313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).