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128495-45-4 molecular structure
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(4-fluoro-3-methoxyphenyl)methanol

ChemBase ID: 96987
Molecular Formular: C8H9FO2
Molecular Mass: 156.1542632
Monoisotopic Mass: 156.05865775
SMILES and InChIs

SMILES:
Fc1c(cc(cc1)CO)OC
Canonical SMILES:
COc1cc(CO)ccc1F
InChI:
InChI=1S/C8H9FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4,10H,5H2,1H3
InChIKey:
FZEDGSMVRLKUOQ-UHFFFAOYSA-N

Cite this record

CBID:96987 http://www.chembase.cn/molecule-96987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-fluoro-3-methoxyphenyl)methanol
IUPAC Traditional name
(4-fluoro-3-methoxyphenyl)methanol
Synonyms
(4-fluoro-3-methoxyphenyl)methanol
2-Fluoro-5-(hydroxymethyl)anisole
(4-Fluoro-3-methoxyphenyl)methanol
4-Fluoro-3-methoxybenzyl alcohol 97%
4-Fluoro-3-methoxybenzyl alcohol
4-氟-3-甲氧基苯甲醇
CAS Number
128495-45-4
MDL Number
MFCD00272133
PubChem SID
162083619
PubChem CID
593590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 593590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.89388  H Acceptors
H Donor LogD (pH = 5.5) 1.1909267 
LogD (pH = 7.4) 1.1909267  Log P 1.1909267 
Molar Refractivity 39.5535 cm3 Polarizability 15.006475 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45 - 47°C expand Show data source
47-50°C expand Show data source
47-51°C expand Show data source
Hydrophobicity(logP)
1.106 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 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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