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840522-20-5 molecular structure
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2-[3-(3-fluorophenyl)phenyl]ethan-1-ol

ChemBase ID: 69140
Molecular Formular: C14H13FO
Molecular Mass: 216.2508232
Monoisotopic Mass: 216.09504326
SMILES and InChIs

SMILES:
C(Cc1cc(ccc1)c1cc(ccc1)F)O
Canonical SMILES:
OCCc1cccc(c1)c1cccc(c1)F
InChI:
InChI=1S/C14H13FO/c15-14-6-2-5-13(10-14)12-4-1-3-11(9-12)7-8-16/h1-6,9-10,16H,7-8H2
InChIKey:
FMHKJMVEPWSTOD-UHFFFAOYSA-N

Cite this record

CBID:69140 http://www.chembase.cn/molecule-69140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(3-fluorophenyl)phenyl]ethan-1-ol
IUPAC Traditional name
2-[3-(3-fluorophenyl)phenyl]ethanol
Synonyms
3-(3-Fluorophenyl)phenethyl alcohol
CAS Number
840522-20-5
MDL Number
MFCD06201116
PubChem SID
162034869
PubChem CID
2759128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.870726  H Acceptors
H Donor LogD (pH = 5.5) 3.2844846 
LogD (pH = 7.4) 3.2844846  Log P 3.2844846 
Molar Refractivity 62.9815 cm3 Polarizability 25.167044 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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