2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride

C18H11Cl5F2O5 — CID 160658516

IUPAC2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride
SMILESCc1cc(C(=O)Cl)c(Cl)cc1F.Cc1cc(C(=O)O)c(Cl)cc1F.O=C(Cl)C(=O)Cl
InChIInChI=1S/C8H5Cl2FO.C8H6ClFO2.C2Cl2O2/c1-4-2-5(8(10)12)6(9)3-7(4)11;1-4-2-5(8(11)12)6(9)3-7(4)10;3-1(5)2(4)6/h2-3H,1H3;2-3H,1H3,(H,11,12);
InChIKeyRLJBLRZCVBJBFF-UHFFFAOYSA-N
MW522.54 g/mol
LogP6.17
Rot. Bonds3

About 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride

2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride (PubChem CID 160658516) has the molecular formula C18H11Cl5F2O5 and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride
PubChem CID160658516
Molecular FormulaC18H11Cl5F2O5
Molecular Weight522.54 g/mol
Exact Mass519.90
IUPAC Name2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride
SMILESCc1cc(C(=O)Cl)c(Cl)cc1F.Cc1cc(C(=O)O)c(Cl)cc1F.O=C(Cl)C(=O)Cl
InChIInChI=1S/C8H5Cl2FO.C8H6ClFO2.C2Cl2O2/c1-4-2-5(8(10)12)6(9)3-7(4)11;1-4-2-5(8(11)12)6(9)3-7(4)10;3-1(5)2(4)6/h2-3H,1H3;2-3H,1H3,(H,11,12);
InChIKeyRLJBLRZCVBJBFF-UHFFFAOYSA-N
XLogP6.17
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid
CID 157068399
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
2-bromo-4-fluoro-5-methylbenzoyl chloride
CID 171033249
(2-chloro-4-fluoro-5-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 81045885
2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
CID 91881656
1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
CID 81044873
5-bromo-2-chloro-4-fluorobenzoyl chloride
CID 89086385
4-bromo-2-chloro-5-methylbenzoyl chloride
CID 168975431
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylethanone
CID 81045969
2-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethoxy]acetic acid
CID 81045571
(2-chloro-4-fluoro-5-methylphenyl)-(4-chloro-2-fluorophenyl)methanone
CID 81045884

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride?
The IUPAC name of 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride (CID 160658516) is 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride.
What is the SMILES notation for 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride?
The canonical SMILES for 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride is Cc1cc(C(=O)Cl)c(Cl)cc1F.Cc1cc(C(=O)O)c(Cl)cc1F.O=C(Cl)C(=O)Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride?
The InChIKey is RLJBLRZCVBJBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FO.C8H6ClFO2.C2Cl2O2/c1-4-2-5(8(10)12)6(9)3-7(4)11;1-4-2-5(8(11)12)6(9)3-7(4)10;3-1(5)2(4)6/h2-3H,1H3;2-3H,1H3,(H,11,12);.
What are the key properties of 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride?
2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride has a molecular weight of 522.54 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-methylbenzoic acid;2-chloro-4-fluoro-5-methylbenzoyl chloride;oxalyl dichloride is sourced from PubChem (CID 160658516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).