3,3-dichloroprop-1-en-2-ylbenzene

C9H8Cl2 — CID 139684533

IUPAC3,3-dichloroprop-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C9H8Cl2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6,9H,1H2
InChIKeyOWPSXYLEEHRVSC-UHFFFAOYSA-N
MW187.07 g/mol
LogP3.50
Rot. Bonds2

About 3,3-dichloroprop-1-en-2-ylbenzene

3,3-dichloroprop-1-en-2-ylbenzene (PubChem CID 139684533) has the molecular formula C9H8Cl2 and a molecular weight of 187.07 g/mol. Its IUPAC name is 3,3-dichloroprop-1-en-2-ylbenzene.

Molecular Properties

Compound Name3,3-dichloroprop-1-en-2-ylbenzene
PubChem CID139684533
Molecular FormulaC9H8Cl2
Molecular Weight187.07 g/mol
Exact Mass186.00
IUPAC Name3,3-dichloroprop-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C9H8Cl2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6,9H,1H2
InChIKeyOWPSXYLEEHRVSC-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.07
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenylprop-2-en-1-ol
CID 11586526
5-chloro-2-phenylpent-1-en-3-ol
CID 121217106
2-methyl-3-phenylbut-3-enal
CID 22151894
3-methyl-4-phenylpent-4-en-2-one
CID 130028619
(1-bromo-2-phenylprop-2-enyl)-trimethylsilane
CID 15744273
1-phenylethenylbenzene;hydrochloride
CID 70400725
potassium 1-phenylethenylbenzene
CID 19358731
2-chloro-4-methyl-1-phenylpent-4-en-1-one
CID 14508132
4-phenylpenta-1,4-dien-2-ylbenzene
CID 102571838
mercury(1+);1-phenylethenylbenzene;chloride
CID 171374959
phenacyl
CID 11123355
3-hydroperoxypent-1-en-2-ylbenzene
CID 155931439

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloroprop-1-en-2-ylbenzene?
The IUPAC name of 3,3-dichloroprop-1-en-2-ylbenzene (CID 139684533) is 3,3-dichloroprop-1-en-2-ylbenzene.
What is the SMILES notation for 3,3-dichloroprop-1-en-2-ylbenzene?
The canonical SMILES for 3,3-dichloroprop-1-en-2-ylbenzene is C=C(c1ccccc1)C(Cl)Cl.
What is the InChIKey of 3,3-dichloroprop-1-en-2-ylbenzene?
The InChIKey is OWPSXYLEEHRVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6,9H,1H2.
What are the key properties of 3,3-dichloroprop-1-en-2-ylbenzene?
3,3-dichloroprop-1-en-2-ylbenzene has a molecular weight of 187.07 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloroprop-1-en-2-ylbenzene is sourced from PubChem (CID 139684533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).