1-chloro-2-methylbenzene;phenyl acetate

C15H15ClO2 — CID 160646986

IUPAC1-chloro-2-methylbenzene;phenyl acetate
SMILESCC(=O)Oc1ccccc1.Cc1ccccc1Cl
InChIInChI=1S/C8H8O2.C7H7Cl/c1-7(9)10-8-5-3-2-4-6-8;1-6-4-2-3-5-7(6)8/h2-6H,1H3;2-5H,1H3
InChIKeyRJXIOEWBWIYETR-UHFFFAOYSA-N
MW262.74 g/mol
LogP4.26
Rot. Bonds1

About 1-chloro-2-methylbenzene;phenyl acetate

1-chloro-2-methylbenzene;phenyl acetate (PubChem CID 160646986) has the molecular formula C15H15ClO2 and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;phenyl acetate.

Molecular Properties

Compound Name1-chloro-2-methylbenzene;phenyl acetate
PubChem CID160646986
Molecular FormulaC15H15ClO2
Molecular Weight262.74 g/mol
Exact Mass262.08
IUPAC Name1-chloro-2-methylbenzene;phenyl acetate
SMILESCC(=O)Oc1ccccc1.Cc1ccccc1Cl
InChIInChI=1S/C8H8O2.C7H7Cl/c1-7(9)10-8-5-3-2-4-6-8;1-6-4-2-3-5-7(6)8/h2-6H,1H3;2-5H,1H3
InChIKeyRJXIOEWBWIYETR-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl acetate;hydroiodide
CID 172788123
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324
sodium;phenyl acetate;sulfur dioxide
CID 172838332
acetonitrile;phenyl acetate
CID 175488590
azane;ethanol;mercury;phenyl acetate
CID 70517650
phenyl acetate;thiophene
CID 174909325
phenyl acetate;propan-1-ol
CID 70298210
1-chloro-2-methylbenzene;dihydrochloride
CID 174485339
(4-chlorophenyl) acetate
CID 13410

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;phenyl acetate?
The IUPAC name of 1-chloro-2-methylbenzene;phenyl acetate (CID 160646986) is 1-chloro-2-methylbenzene;phenyl acetate.
What is the SMILES notation for 1-chloro-2-methylbenzene;phenyl acetate?
The canonical SMILES for 1-chloro-2-methylbenzene;phenyl acetate is CC(=O)Oc1ccccc1.Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-methylbenzene;phenyl acetate?
The InChIKey is RJXIOEWBWIYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H7Cl/c1-7(9)10-8-5-3-2-4-6-8;1-6-4-2-3-5-7(6)8/h2-6H,1H3;2-5H,1H3.
What are the key properties of 1-chloro-2-methylbenzene;phenyl acetate?
1-chloro-2-methylbenzene;phenyl acetate has a molecular weight of 262.74 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene;phenyl acetate is sourced from PubChem (CID 160646986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).