1-chloro-4-methylbenzene;formic acid

C8H9ClO2 — CID 158103199

IUPAC1-chloro-4-methylbenzene;formic acid
SMILESCc1ccc(Cl)cc1.O=CO
InChIInChI=1S/C7H7Cl.CH2O2/c1-6-2-4-7(8)5-3-6;2-1-3/h2-5H,1H3;1H,(H,2,3)
InChIKeyFPNCLHKXGYISFV-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.35
Rot. Bonds

About 1-chloro-4-methylbenzene;formic acid

1-chloro-4-methylbenzene;formic acid (PubChem CID 158103199) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;formic acid.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;formic acid
PubChem CID158103199
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name1-chloro-4-methylbenzene;formic acid
SMILESCc1ccc(Cl)cc1.O=CO
InChIInChI=1S/C7H7Cl.CH2O2/c1-6-2-4-7(8)5-3-6;2-1-3/h2-5H,1H3;1H,(H,2,3)
InChIKeyFPNCLHKXGYISFV-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-methylbenzene;zinc
CID 174694335
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
ethane;formic acid;4-methylphenol
CID 143673297
benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde
CID 158703985
carbon monoxide;1-chloro-4-methylbenzene;chromium(6+)
CID 11986165
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+)
CID 87101615
1,4-dichlorobenzene;formyl chloride
CID 174264230
1-(4-chlorophenyl)-1-(4-methylphenyl)ethanol
CID 60794087
1-chloro-4-methylbenzene;pentane
CID 142041532

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;formic acid?
The IUPAC name of 1-chloro-4-methylbenzene;formic acid (CID 158103199) is 1-chloro-4-methylbenzene;formic acid.
What is the SMILES notation for 1-chloro-4-methylbenzene;formic acid?
The canonical SMILES for 1-chloro-4-methylbenzene;formic acid is Cc1ccc(Cl)cc1.O=CO.
What is the InChIKey of 1-chloro-4-methylbenzene;formic acid?
The InChIKey is FPNCLHKXGYISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.CH2O2/c1-6-2-4-7(8)5-3-6;2-1-3/h2-5H,1H3;1H,(H,2,3).
What are the key properties of 1-chloro-4-methylbenzene;formic acid?
1-chloro-4-methylbenzene;formic acid has a molecular weight of 172.61 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;formic acid is sourced from PubChem (CID 158103199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).