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701-47-3 molecular structure
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1-(4-fluorophenyl)propan-1-ol

ChemBase ID: 99158
Molecular Formular: C9H11FO
Molecular Mass: 154.1814432
Monoisotopic Mass: 154.07939319
SMILES and InChIs

SMILES:
Fc1ccc(cc1)C(CC)O
Canonical SMILES:
CCC(c1ccc(cc1)F)O
InChI:
InChI=1S/C9H11FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
InChIKey:
CBNKDCZWGZSHNR-UHFFFAOYSA-N

Cite this record

CBID:99158 http://www.chembase.cn/molecule-99158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)propan-1-ol
IUPAC Traditional name
1-(4-fluorophenyl)propan-1-ol
Synonyms
alpha-Ethyl-4-fluorobenzyl alcohol
1-(4-Fluorophenyl)-1-hydroxypropane
1-(4-Fluorophenyl)propan-1-ol
CAS Number
701-47-3
MDL Number
MFCD00021912
PubChem SID
162085450
PubChem CID
102470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 102470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.45376  H Acceptors
H Donor LogD (pH = 5.5) 2.2876954 
LogD (pH = 7.4) 2.2876954  Log P 2.2876954 
Molar Refractivity 42.0331 cm3 Polarizability 16.123018 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
116°C/17mm expand Show data source
Flash Point
>110°C expand Show data source
Refractive Index
1.5000 expand Show data source
Hydrophobicity(logP)
2.085 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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