1-chloro-2-ethynylbenzene

C8H5Cl — CID 585995

IUPAC1-chloro-2-ethynylbenzene
SMILESC#Cc1ccccc1Cl
InChIInChI=1S/C8H5Cl/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChIKeyDGLHLIWXYSGYBI-UHFFFAOYSA-N
MW136.58 g/mol
LogP2.32
Rot. Bonds

About 1-chloro-2-ethynylbenzene

1-chloro-2-ethynylbenzene (PubChem CID 585995) has the molecular formula C8H5Cl and a molecular weight of 136.58 g/mol. Its IUPAC name is 1-chloro-2-ethynylbenzene.

Molecular Properties

Compound Name1-chloro-2-ethynylbenzene
PubChem CID585995
Molecular FormulaC8H5Cl
Molecular Weight136.58 g/mol
Exact Mass136.01
IUPAC Name1-chloro-2-ethynylbenzene
SMILESC#Cc1ccccc1Cl
InChIInChI=1S/C8H5Cl/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChIKeyDGLHLIWXYSGYBI-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorotoluene
CID 7810
2-Chlorotoluene
CID 7238
3-Chlorotoluene
CID 7931
2-Chlorostyrene
CID 14906
4-Chlorostyrene
CID 14085
1-Chloro-2-(trifluoromethyl)benzene
CID 6921
2-Chlorobenzyl chloride
CID 11906
2,6-Dichlorotoluene
CID 8368
m-Chlorostyrene
CID 14905
2,6-Dichlorobenzyl chloride
CID 74832
Benzene, 1-chloro-2-(trichloromethyl)-
CID 16494
O-(Dichloromethyl)chlorobenzene
CID 66624

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethynylbenzene?
The IUPAC name of 1-chloro-2-ethynylbenzene (CID 585995) is 1-chloro-2-ethynylbenzene.
What is the SMILES notation for 1-chloro-2-ethynylbenzene?
The canonical SMILES for 1-chloro-2-ethynylbenzene is C#Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-ethynylbenzene?
The InChIKey is DGLHLIWXYSGYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl/c1-2-7-5-3-4-6-8(7)9/h1,3-6H.
What are the key properties of 1-chloro-2-ethynylbenzene?
1-chloro-2-ethynylbenzene has a molecular weight of 136.58 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethynylbenzene is sourced from PubChem (CID 585995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).