1-chloro-3-ethynyl-2-phenylbenzene

C14H9Cl — CID 175239216

IUPAC1-chloro-3-ethynyl-2-phenylbenzene
SMILESC#Cc1cccc(Cl)c1-c1ccccc1
InChIInChI=1S/C14H9Cl/c1-2-11-9-6-10-13(15)14(11)12-7-4-3-5-8-12/h1,3-10H
InChIKeyZYVHNCCOZGZYBE-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.99
Rot. Bonds1

About 1-chloro-3-ethynyl-2-phenylbenzene

1-chloro-3-ethynyl-2-phenylbenzene (PubChem CID 175239216) has the molecular formula C14H9Cl and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-chloro-3-ethynyl-2-phenylbenzene.

Molecular Properties

Compound Name1-chloro-3-ethynyl-2-phenylbenzene
PubChem CID175239216
Molecular FormulaC14H9Cl
Molecular Weight212.68 g/mol
Exact Mass212.04
IUPAC Name1-chloro-3-ethynyl-2-phenylbenzene
SMILESC#Cc1cccc(Cl)c1-c1ccccc1
InChIInChI=1S/C14H9Cl/c1-2-11-9-6-10-13(15)14(11)12-7-4-3-5-8-12/h1,3-10H
InChIKeyZYVHNCCOZGZYBE-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.99
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-ethynyl-2-phenylbenzene?
The IUPAC name of 1-chloro-3-ethynyl-2-phenylbenzene (CID 175239216) is 1-chloro-3-ethynyl-2-phenylbenzene.
What is the SMILES notation for 1-chloro-3-ethynyl-2-phenylbenzene?
The canonical SMILES for 1-chloro-3-ethynyl-2-phenylbenzene is C#Cc1cccc(Cl)c1-c1ccccc1.
What is the InChIKey of 1-chloro-3-ethynyl-2-phenylbenzene?
The InChIKey is ZYVHNCCOZGZYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl/c1-2-11-9-6-10-13(15)14(11)12-7-4-3-5-8-12/h1,3-10H.
What are the key properties of 1-chloro-3-ethynyl-2-phenylbenzene?
1-chloro-3-ethynyl-2-phenylbenzene has a molecular weight of 212.68 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethynyl-2-phenylbenzene is sourced from PubChem (CID 175239216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).