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56456-49-6 molecular structure
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(4-chloro-2-fluorophenyl)methanol

ChemBase ID: 12376
Molecular Formular: C7H6ClFO
Molecular Mass: 160.5733432
Monoisotopic Mass: 160.00912071
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CO)F)Cl
Canonical SMILES:
OCc1ccc(cc1F)Cl
InChI:
InChI=1S/C7H6ClFO/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKey:
XUZRWKWJKDCQNA-UHFFFAOYSA-N

Cite this record

CBID:12376 http://www.chembase.cn/molecule-12376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-fluorophenyl)methanol
IUPAC Traditional name
(4-chloro-2-fluorophenyl)methanol
Synonyms
4-Chloro-2-fluorobenzyl alcohol
CAS Number
56456-49-6
MDL Number
MFCD00143285
PubChem SID
160975683
PubChem CID
2773609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.490206  H Acceptors
H Donor LogD (pH = 5.5) 1.9526427 
LogD (pH = 7.4) 1.9526427  Log P 1.9526427 
Molar Refractivity 37.8951 cm3 Polarizability 14.399207 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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