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77771-03-0 molecular structure
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(3-bromo-4-fluorophenyl)methanol

ChemBase ID: 99600
Molecular Formular: C7H6BrFO
Molecular Mass: 205.0243432
Monoisotopic Mass: 203.95860503
SMILES and InChIs

SMILES:
OCc1cc(c(cc1)F)Br
Canonical SMILES:
OCc1ccc(c(c1)Br)F
InChI:
InChI=1S/C7H6BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4H2
InChIKey:
HNVVROFWONXXGO-UHFFFAOYSA-N

Cite this record

CBID:99600 http://www.chembase.cn/molecule-99600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromo-4-fluorophenyl)methanol
IUPAC Traditional name
(3-bromo-4-fluorophenyl)methanol
Synonyms
(3-Bromo-4-fluorophenyl)methanol
3-Bromo-4-fluorobenzyl alcohol 99%
3-Bromo-4-fluorobenzyl alcohol
3-Bromo-4-fluorobenzyl alcohol
3-溴-4-氟苯甲醇
CAS Number
77771-03-0
EC Number
000-000-0
MDL Number
MFCD00143093
PubChem SID
162085863
PubChem CID
2773351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.872899  H Acceptors
H Donor LogD (pH = 5.5) 2.1173506 
LogD (pH = 7.4) 2.1173506  Log P 2.1173506 
Molar Refractivity 40.7131 cm3 Polarizability 15.459649 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80°C/0.5mm expand Show data source
80°C/0.5mm expand Show data source
Storage Warning
Irritant/Light Sensitive 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
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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