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197239-54-6 molecular structure
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3-(3-fluorophenyl)prop-2-yn-1-ol

ChemBase ID: 93937
Molecular Formular: C9H7FO
Molecular Mass: 150.1496832
Monoisotopic Mass: 150.04809306
SMILES and InChIs

SMILES:
Fc1cc(ccc1)C#CCO
Canonical SMILES:
OCC#Cc1cccc(c1)F
InChI:
InChI=1S/C9H7FO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
InChIKey:
AFRFIQXWHWFEAW-UHFFFAOYSA-N

Cite this record

CBID:93937 http://www.chembase.cn/molecule-93937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-fluorophenyl)prop-2-yn-1-ol
IUPAC Traditional name
3-(3-fluorophenyl)prop-2-yn-1-ol
Synonyms
3-(3-Fluorophenyl)prop-2-yn-1-ol
CAS Number
197239-54-6
MDL Number
MFCD04039231
PubChem SID
162080592
PubChem CID
2782697

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
PC11155 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.108158  H Acceptors
H Donor LogD (pH = 5.5) 1.8224419 
LogD (pH = 7.4) 1.8224419  Log P 1.8224419 
Molar Refractivity 38.7222 cm3 Polarizability 15.030257 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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