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261951-66-0 molecular structure
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(4-fluoro-3-methylphenyl)methanol

ChemBase ID: 7372
Molecular Formular: C8H9FO
Molecular Mass: 140.1548632
Monoisotopic Mass: 140.06374313
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CO)C)F
Canonical SMILES:
OCc1ccc(c(c1)C)F
InChI:
InChI=1S/C8H9FO/c1-6-4-7(5-10)2-3-8(6)9/h2-4,10H,5H2,1H3
InChIKey:
ULNDTGZJRKQCQY-UHFFFAOYSA-N

Cite this record

CBID:7372 http://www.chembase.cn/molecule-7372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-fluoro-3-methylphenyl)methanol
IUPAC Traditional name
(4-fluoro-3-methylphenyl)methanol
Synonyms
4-Fluoro-3-methylbenzyl alcohol
CAS Number
261951-66-0
MDL Number
MFCD01631427
PubChem SID
160970679
PubChem CID
2774592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.008882  H Acceptors
H Donor LogD (pH = 5.5) 1.8620194 
LogD (pH = 7.4) 1.8620194  Log P 1.8620194 
Molar Refractivity 38.1315 cm3 Polarizability 14.215588 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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