1-(chloromethyl)-3-propan-2-ylbenzene

C10H13Cl — CID 12640740

IUPAC1-(chloromethyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(CCl)c1
InChIInChI=1S/C10H13Cl/c1-8(2)10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3
InChIKeyOCFXNUNCMJFLML-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.55
Rot. Bonds2

About 1-(chloromethyl)-3-propan-2-ylbenzene

1-(chloromethyl)-3-propan-2-ylbenzene (PubChem CID 12640740) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 1-(chloromethyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-propan-2-ylbenzene
PubChem CID12640740
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name1-(chloromethyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(CCl)c1
InChIInChI=1S/C10H13Cl/c1-8(2)10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3
InChIKeyOCFXNUNCMJFLML-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.55
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-(chloromethyl)-3-propan-2-ylbenzene?
The IUPAC name of 1-(chloromethyl)-3-propan-2-ylbenzene (CID 12640740) is 1-(chloromethyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(chloromethyl)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(chloromethyl)-3-propan-2-ylbenzene is CC(C)c1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-propan-2-ylbenzene?
The InChIKey is OCFXNUNCMJFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-8(2)10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3-propan-2-ylbenzene?
1-(chloromethyl)-3-propan-2-ylbenzene has a molecular weight of 168.67 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 12640740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).