1,2,3-trichloro-5-propan-2-ylbenzene

C9H9Cl3 — CID 20811691

IUPAC1,2,3-trichloro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl3/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,1-2H3
InChIKeySFGKLAWTOXLADM-UHFFFAOYSA-N
MW223.53 g/mol
LogP4.77
Rot. Bonds1

About 1,2,3-trichloro-5-propan-2-ylbenzene

1,2,3-trichloro-5-propan-2-ylbenzene (PubChem CID 20811691) has the molecular formula C9H9Cl3 and a molecular weight of 223.53 g/mol. Its IUPAC name is 1,2,3-trichloro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-propan-2-ylbenzene
PubChem CID20811691
Molecular FormulaC9H9Cl3
Molecular Weight223.53 g/mol
Exact Mass221.98
IUPAC Name1,2,3-trichloro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl3/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,1-2H3
InChIKeySFGKLAWTOXLADM-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-propan-2-ylbenzene?
The IUPAC name of 1,2,3-trichloro-5-propan-2-ylbenzene (CID 20811691) is 1,2,3-trichloro-5-propan-2-ylbenzene.
What is the SMILES notation for 1,2,3-trichloro-5-propan-2-ylbenzene?
The canonical SMILES for 1,2,3-trichloro-5-propan-2-ylbenzene is CC(C)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1,2,3-trichloro-5-propan-2-ylbenzene?
The InChIKey is SFGKLAWTOXLADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,1-2H3.
What are the key properties of 1,2,3-trichloro-5-propan-2-ylbenzene?
1,2,3-trichloro-5-propan-2-ylbenzene has a molecular weight of 223.53 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-propan-2-ylbenzene is sourced from PubChem (CID 20811691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).