1-chloro-3-prop-2-ynoxybenzene

C9H7ClO — CID 14223977

IUPAC1-chloro-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(Cl)c1
InChIInChI=1S/C9H7ClO/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7H,6H2
InChIKeyMWRDOGDGBQFLTG-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.35
Rot. Bonds2

About 1-chloro-3-prop-2-ynoxybenzene

1-chloro-3-prop-2-ynoxybenzene (PubChem CID 14223977) has the molecular formula C9H7ClO and a molecular weight of 166.61 g/mol. Its IUPAC name is 1-chloro-3-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-chloro-3-prop-2-ynoxybenzene
PubChem CID14223977
Molecular FormulaC9H7ClO
Molecular Weight166.61 g/mol
Exact Mass166.02
IUPAC Name1-chloro-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(Cl)c1
InChIInChI=1S/C9H7ClO/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7H,6H2
InChIKeyMWRDOGDGBQFLTG-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenoxy)ethanol
CID 15907
4-Chlorophenyl phenyl ether
CID 23436
2-Chloro-1,4-diethoxybenzene
CID 40273
4,4'-Dichlorodiphenyl ether
CID 17126
4-Chloroanisole
CID 12167
Benzene, 1-chloro-4-ethoxy-
CID 69326
3,4'-Dichlorodiphenyl ether
CID 81283
(3-Chloropropoxy)benzene
CID 76917
(Prop-2-ynyloxy)benzene
CID 83613
3-Chloroanisole
CID 17833
3-Chlorodiphenyl ether
CID 94325
3,4,4'-Trichlorodiphenyl ether
CID 93346

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-prop-2-ynoxybenzene?
The IUPAC name of 1-chloro-3-prop-2-ynoxybenzene (CID 14223977) is 1-chloro-3-prop-2-ynoxybenzene.
What is the SMILES notation for 1-chloro-3-prop-2-ynoxybenzene?
The canonical SMILES for 1-chloro-3-prop-2-ynoxybenzene is C#CCOc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-prop-2-ynoxybenzene?
The InChIKey is MWRDOGDGBQFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7H,6H2.
What are the key properties of 1-chloro-3-prop-2-ynoxybenzene?
1-chloro-3-prop-2-ynoxybenzene has a molecular weight of 166.61 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-prop-2-ynoxybenzene is sourced from PubChem (CID 14223977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).