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202865-66-5 molecular structure
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(2-bromo-5-fluorophenyl)methanol

ChemBase ID: 69060
Molecular Formular: C7H6BrFO
Molecular Mass: 205.0243432
Monoisotopic Mass: 203.95860503
SMILES and InChIs

SMILES:
C(O)c1c(ccc(c1)F)Br
Canonical SMILES:
OCc1cc(F)ccc1Br
InChI:
InChI=1S/C7H6BrFO/c8-7-2-1-6(9)3-5(7)4-10/h1-3,10H,4H2
InChIKey:
HXGZPMHPSBJMKB-UHFFFAOYSA-N

Cite this record

CBID:69060 http://www.chembase.cn/molecule-69060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromo-5-fluorophenyl)methanol
IUPAC Traditional name
(2-bromo-5-fluorophenyl)methanol
Synonyms
(2-Bromo-5-fluorophenyl)methanol
2-Bromo-5-fluorobenzyl alcohol
2-Bromo-5-fluorobenzyl alcohol
2-溴-5-氟苄醇
CAS Number
202865-66-5
MDL Number
MFCD00142876
PubChem SID
162034789
24884769
PubChem CID
2773349

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.628023  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 15.453967 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)
Melting Point
91-94 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
FC6H3(Br)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665827 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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