1-chloropropan-2-ylbenzene

C9H11Cl — CID 522778

IUPAC1-chloropropan-2-ylbenzene
SMILESCC(CCl)c1ccccc1
InChIInChI=1S/C9H11Cl/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeySXVRSCIZJBGJGB-UHFFFAOYSA-N
MW154.64 g/mol
LogP3.03
Rot. Bonds2

About 1-chloropropan-2-ylbenzene

1-chloropropan-2-ylbenzene (PubChem CID 522778) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 1-chloropropan-2-ylbenzene.

Molecular Properties

Compound Name1-chloropropan-2-ylbenzene
PubChem CID522778
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name1-chloropropan-2-ylbenzene
SMILESCC(CCl)c1ccccc1
InChIInChI=1S/C9H11Cl/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeySXVRSCIZJBGJGB-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 53.03
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 1-chloropropan-2-ylbenzene?
The IUPAC name of 1-chloropropan-2-ylbenzene (CID 522778) is 1-chloropropan-2-ylbenzene.
What is the SMILES notation for 1-chloropropan-2-ylbenzene?
The canonical SMILES for 1-chloropropan-2-ylbenzene is CC(CCl)c1ccccc1.
What is the InChIKey of 1-chloropropan-2-ylbenzene?
The InChIKey is SXVRSCIZJBGJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-chloropropan-2-ylbenzene?
1-chloropropan-2-ylbenzene has a molecular weight of 154.64 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-ylbenzene is sourced from PubChem (CID 522778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).