3-(3-chloroprop-1-ynyl)phenol

C9H7ClO — CID 91875199

IUPAC3-(3-chloroprop-1-ynyl)phenol
SMILESOc1cccc(C#CCCl)c1
InChIInChI=1S/C9H7ClO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H,6H2
InChIKeyYQKPUCFBARGMFP-UHFFFAOYSA-N
MW166.61 g/mol
LogP1.98
Rot. Bonds

About 3-(3-chloroprop-1-ynyl)phenol

3-(3-chloroprop-1-ynyl)phenol (PubChem CID 91875199) has the molecular formula C9H7ClO and a molecular weight of 166.61 g/mol. Its IUPAC name is 3-(3-chloroprop-1-ynyl)phenol.

Molecular Properties

Compound Name3-(3-chloroprop-1-ynyl)phenol
PubChem CID91875199
Molecular FormulaC9H7ClO
Molecular Weight166.61 g/mol
Exact Mass166.02
IUPAC Name3-(3-chloroprop-1-ynyl)phenol
SMILESOc1cccc(C#CCCl)c1
InChIInChI=1S/C9H7ClO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H,6H2
InChIKeyYQKPUCFBARGMFP-UHFFFAOYSA-N
XLogP1.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyphenyl)prop-2-ynenitrile
CID 131326259
3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
CID 118967630
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802181
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroprop-1-ynyl)phenol?
The IUPAC name of 3-(3-chloroprop-1-ynyl)phenol (CID 91875199) is 3-(3-chloroprop-1-ynyl)phenol.
What is the SMILES notation for 3-(3-chloroprop-1-ynyl)phenol?
The canonical SMILES for 3-(3-chloroprop-1-ynyl)phenol is Oc1cccc(C#CCCl)c1.
What is the InChIKey of 3-(3-chloroprop-1-ynyl)phenol?
The InChIKey is YQKPUCFBARGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H,6H2.
What are the key properties of 3-(3-chloroprop-1-ynyl)phenol?
3-(3-chloroprop-1-ynyl)phenol has a molecular weight of 166.61 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-1-ynyl)phenol is sourced from PubChem (CID 91875199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).