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72373-81-0 molecular structure
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methyl 2-fluoro-6-hydroxybenzoate

ChemBase ID: 8297
Molecular Formular: C8H7FO3
Molecular Mass: 170.1377832
Monoisotopic Mass: 170.0379223
SMILES and InChIs

SMILES:
c1ccc(c(c1F)C(=O)OC)O
Canonical SMILES:
COC(=O)c1c(O)cccc1F
InChI:
InChI=1S/C8H7FO3/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,10H,1H3
InChIKey:
ZSIIFQFGYNHHOP-UHFFFAOYSA-N

Cite this record

CBID:8297 http://www.chembase.cn/molecule-8297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-fluoro-6-hydroxybenzoate
IUPAC Traditional name
methyl 2-fluoro-6-hydroxybenzoate
Synonyms
Methyl 6-fluorosalicylate
3-Fluoro-2-(methoxycarbonyl)phenol
Methyl 2-fluoro-6-hydroxybenzoate 98%
Methyl 6-fluorosalicylate
CAS Number
72373-81-0
MDL Number
MFCD00153207
PubChem SID
160971604
PubChem CID
2775402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.926137  H Acceptors
H Donor LogD (pH = 5.5) 2.465698 
LogD (pH = 7.4) 2.453225  Log P 2.4658594 
Molar Refractivity 40.2806 cm3 Polarizability 15.140802 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)
Boiling Point
58-60°C/0.3mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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