1-Chloro-3-(2-phenylethynyl)benzene

C14H9Cl — CID 611449

IUPAC1-chloro-3-(2-phenylethynyl)benzene
SMILESC1=CC=C(C=C1)C#CC2=CC(=CC=C2)Cl
InChIInChI=1S/C14H9Cl/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H
InChIKeyCJJTXRHGEOOABC-UHFFFAOYSA-N
MW212.67 g/mol
LogP5.00
Rot. Bonds2

About 1-Chloro-3-(2-phenylethynyl)benzene

1-Chloro-3-(2-phenylethynyl)benzene (PubChem CID 611449) has the molecular formula C14H9Cl and a molecular weight of 212.67 g/mol. Its IUPAC name is 1-chloro-3-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-Chloro-3-(2-phenylethynyl)benzene
PubChem CID611449
Molecular FormulaC14H9Cl
Molecular Weight212.67 g/mol
Exact Mass212.04
IUPAC Name1-chloro-3-(2-phenylethynyl)benzene
SMILESC1=CC=C(C=C1)C#CC2=CC(=CC=C2)Cl
InChIInChI=1S/C14H9Cl/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H
InChIKeyCJJTXRHGEOOABC-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity251

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 55.00
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

CID 38037
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CID 7931
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CID 249266
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CID 16322
CID 16322
CID 16307
CID 16307
CID 16323
CID 16323
CID 25622
CID 25622
CID 16308
CID 16308
CID 36980
CID 36980
CID 36981
CID 36981
CID 18101
CID 18101
CID 33100
CID 33100

Frequently Asked Questions

What is the IUPAC name of 1-Chloro-3-(2-phenylethynyl)benzene?
The IUPAC name of 1-Chloro-3-(2-phenylethynyl)benzene (CID 611449) is 1-chloro-3-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-Chloro-3-(2-phenylethynyl)benzene?
The canonical SMILES for 1-Chloro-3-(2-phenylethynyl)benzene is C1=CC=C(C=C1)C#CC2=CC(=CC=C2)Cl.
What is the InChIKey of 1-Chloro-3-(2-phenylethynyl)benzene?
The InChIKey is CJJTXRHGEOOABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H.
What are the key properties of 1-Chloro-3-(2-phenylethynyl)benzene?
1-Chloro-3-(2-phenylethynyl)benzene has a molecular weight of 212.67 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Chloro-3-(2-phenylethynyl)benzene is sourced from PubChem (CID 611449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).