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870849-56-2 molecular structure
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1-(4-fluoro-3-methoxyphenyl)ethan-1-ol

ChemBase ID: 296839
Molecular Formular: C9H11FO2
Molecular Mass: 170.1808432
Monoisotopic Mass: 170.07430781
SMILES and InChIs

SMILES:
CC(c1ccc(c(c1)OC)F)O
Canonical SMILES:
COc1cc(ccc1F)C(O)C
InChI:
InChI=1S/C9H11FO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-6,11H,1-2H3
InChIKey:
OGBGGCJKDXCBGP-UHFFFAOYSA-N

Cite this record

CBID:296839 http://www.chembase.cn/molecule-296839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluoro-3-methoxyphenyl)ethan-1-ol
IUPAC Traditional name
1-(4-fluoro-3-methoxyphenyl)ethanol
Synonyms
1-(4-Fluoro-3-methoxyphenyl)ethanol
1-(4-氟-3-甲氧基苯基)乙醇
CAS Number
870849-56-2
MDL Number
MFCD08062372
PubChem SID
180682370
PubChem CID
24721520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 24721520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 1.6075017  LogD (pH = 7.4) 1.6075017 
Log P 1.6075017  Molar Refractivity 43.9723 cm3
Polarizability 16.832857 Å3 Polar Surface Area 29.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.707501  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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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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