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214822-96-5 molecular structure
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methyl 4-fluoro-3-hydroxybenzoate

ChemBase ID: 98258
Molecular Formular: C8H7FO3
Molecular Mass: 170.1377832
Monoisotopic Mass: 170.0379223
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)F)O)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)O)F
InChI:
InChI=1S/C8H7FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey:
CUGWNEOTLGLGDG-UHFFFAOYSA-N

Cite this record

CBID:98258 http://www.chembase.cn/molecule-98258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-fluoro-3-hydroxybenzoate
IUPAC Traditional name
methyl 4-fluoro-3-hydroxybenzoate
Synonyms
4-Fluoro-3-hydroxybenzoic acid methyl ester
Methyl 4-fluoro-3-hydroxybenzoate
Methyl 4-fluoro-3-hydroxybenzoate
4-氟-3-羟基苯甲酸甲酯
CAS Number
214822-96-5
MDL Number
MFCD06797457
PubChem SID
162084708
PubChem CID
12016892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12016892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.085601  H Acceptors
H Donor LogD (pH = 5.5) 1.8147428 
LogD (pH = 7.4) 1.7351873  Log P 1.8158594 
Molar Refractivity 40.2806 cm3 Polarizability 15.137194 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89-91°C expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 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-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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