benzene;1,2,3-trichloropropane

C9H11Cl3 — CID 175109888

IUPACbenzene;1,2,3-trichloropropane
SMILESClCC(Cl)CCl.c1ccccc1
InChIInChI=1S/C6H6.C3H5Cl3/c1-2-4-6-5-3-1;4-1-3(6)2-5/h1-6H;3H,1-2H2
InChIKeyOAXCVMXWDSFHHM-UHFFFAOYSA-N
MW225.55 g/mol
LogP3.76
Rot. Bonds2

About benzene;1,2,3-trichloropropane

benzene;1,2,3-trichloropropane (PubChem CID 175109888) has the molecular formula C9H11Cl3 and a molecular weight of 225.55 g/mol. Its IUPAC name is benzene;1,2,3-trichloropropane.

Molecular Properties

Compound Namebenzene;1,2,3-trichloropropane
PubChem CID175109888
Molecular FormulaC9H11Cl3
Molecular Weight225.55 g/mol
Exact Mass223.99
IUPAC Namebenzene;1,2,3-trichloropropane
SMILESClCC(Cl)CCl.c1ccccc1
InChIInChI=1S/C6H6.C3H5Cl3/c1-2-4-6-5-3-1;4-1-3(6)2-5/h1-6H;3H,1-2H2
InChIKeyOAXCVMXWDSFHHM-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;1,2,3-trichloropropane?
The IUPAC name of benzene;1,2,3-trichloropropane (CID 175109888) is benzene;1,2,3-trichloropropane.
What is the SMILES notation for benzene;1,2,3-trichloropropane?
The canonical SMILES for benzene;1,2,3-trichloropropane is ClCC(Cl)CCl.c1ccccc1.
What is the InChIKey of benzene;1,2,3-trichloropropane?
The InChIKey is OAXCVMXWDSFHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H5Cl3/c1-2-4-6-5-3-1;4-1-3(6)2-5/h1-6H;3H,1-2H2.
What are the key properties of benzene;1,2,3-trichloropropane?
benzene;1,2,3-trichloropropane has a molecular weight of 225.55 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2,3-trichloropropane is sourced from PubChem (CID 175109888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).