4-chloro-3-fluoro-2-methylbenzoic acid

C8H6ClFO2 — CID 15218738

IUPAC4-chloro-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(Cl)c1F
InChIInChI=1S/C8H6ClFO2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
InChIKeyUBVRMICSRMVWNX-UHFFFAOYSA-N
MW188.58 g/mol
LogP2.49
Rot. Bonds1

About 4-chloro-3-fluoro-2-methylbenzoic acid

4-chloro-3-fluoro-2-methylbenzoic acid (PubChem CID 15218738) has the molecular formula C8H6ClFO2 and a molecular weight of 188.58 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-methylbenzoic acid
PubChem CID15218738
Molecular FormulaC8H6ClFO2
Molecular Weight188.58 g/mol
Exact Mass188.00
IUPAC Name4-chloro-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(Cl)c1F
InChIInChI=1S/C8H6ClFO2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
InChIKeyUBVRMICSRMVWNX-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
2,3-dimethylterephthalic acid
CID 158313107
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
4-chloro-2-fluoro-3-methylbenzamide
CID 83385455
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
2-amino-2-(4-chloro-3-fluoro-2-methylphenyl)acetic acid
CID 84785718

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 4-chloro-3-fluoro-2-methylbenzoic acid (CID 15218738) is 4-chloro-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 4-chloro-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 4-chloro-3-fluoro-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(Cl)c1F.
What is the InChIKey of 4-chloro-3-fluoro-2-methylbenzoic acid?
The InChIKey is UBVRMICSRMVWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3H,1H3,(H,11,12).
What are the key properties of 4-chloro-3-fluoro-2-methylbenzoic acid?
4-chloro-3-fluoro-2-methylbenzoic acid has a molecular weight of 188.58 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 15218738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).