(5-chloro-2-ethynylphenyl)methyl acetate

C11H9ClO2 — CID 159281899

IUPAC(5-chloro-2-ethynylphenyl)methyl acetate
SMILESC#Cc1ccc(Cl)cc1COC(C)=O
InChIInChI=1S/C11H9ClO2/c1-3-9-4-5-11(12)6-10(9)7-14-8(2)13/h1,4-6H,7H2,2H3
InChIKeyKZACKGCAFDOIOO-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.38
Rot. Bonds2

About (5-chloro-2-ethynylphenyl)methyl acetate

(5-chloro-2-ethynylphenyl)methyl acetate (PubChem CID 159281899) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is (5-chloro-2-ethynylphenyl)methyl acetate.

Molecular Properties

Compound Name(5-chloro-2-ethynylphenyl)methyl acetate
PubChem CID159281899
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name(5-chloro-2-ethynylphenyl)methyl acetate
SMILESC#Cc1ccc(Cl)cc1COC(C)=O
InChIInChI=1S/C11H9ClO2/c1-3-9-4-5-11(12)6-10(9)7-14-8(2)13/h1,4-6H,7H2,2H3
InChIKeyKZACKGCAFDOIOO-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
CID 161221792
CID 161221792
3-(5-chloro-2-methylphenyl)propyl acetate
CID 18984733
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
CID 64917938
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
(5-bromo-2-chloro-4-methylphenyl)methyl acetate
CID 89492645
(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate
CID 121013645
[2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate
CID 175517450
(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate
CID 168914274
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-ethynylphenyl)methyl acetate?
The IUPAC name of (5-chloro-2-ethynylphenyl)methyl acetate (CID 159281899) is (5-chloro-2-ethynylphenyl)methyl acetate.
What is the SMILES notation for (5-chloro-2-ethynylphenyl)methyl acetate?
The canonical SMILES for (5-chloro-2-ethynylphenyl)methyl acetate is C#Cc1ccc(Cl)cc1COC(C)=O.
What is the InChIKey of (5-chloro-2-ethynylphenyl)methyl acetate?
The InChIKey is KZACKGCAFDOIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-3-9-4-5-11(12)6-10(9)7-14-8(2)13/h1,4-6H,7H2,2H3.
What are the key properties of (5-chloro-2-ethynylphenyl)methyl acetate?
(5-chloro-2-ethynylphenyl)methyl acetate has a molecular weight of 208.64 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-ethynylphenyl)methyl acetate is sourced from PubChem (CID 159281899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).