1-Chloro-3-ethynylbenzene

C8H5Cl — CID 123086

IUPAC1-chloro-3-ethynylbenzene
SMILESC#CC1=CC(=CC=C1)Cl
InChIInChI=1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChIKeyGRBJPHPMYOUMJV-UHFFFAOYSA-N
MW136.58 g/mol
LogP3.20
Rot. Bonds1

About 1-Chloro-3-ethynylbenzene

1-Chloro-3-ethynylbenzene (PubChem CID 123086) has the molecular formula C8H5Cl and a molecular weight of 136.58 g/mol. Its IUPAC name is 1-chloro-3-ethynylbenzene.

Molecular Properties

Compound Name1-Chloro-3-ethynylbenzene
PubChem CID123086
Molecular FormulaC8H5Cl
Molecular Weight136.58 g/mol
Exact Mass136.01
IUPAC Name1-chloro-3-ethynylbenzene
SMILESC#CC1=CC(=CC=C1)Cl
InChIInChI=1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChIKeyGRBJPHPMYOUMJV-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity131

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-Chloro-3-ethynylbenzene?
The IUPAC name of 1-Chloro-3-ethynylbenzene (CID 123086) is 1-chloro-3-ethynylbenzene.
What is the SMILES notation for 1-Chloro-3-ethynylbenzene?
The canonical SMILES for 1-Chloro-3-ethynylbenzene is C#CC1=CC(=CC=C1)Cl.
What is the InChIKey of 1-Chloro-3-ethynylbenzene?
The InChIKey is GRBJPHPMYOUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H.
What are the key properties of 1-Chloro-3-ethynylbenzene?
1-Chloro-3-ethynylbenzene has a molecular weight of 136.58 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Chloro-3-ethynylbenzene is sourced from PubChem (CID 123086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).