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2491-36-3 molecular structure
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2-bromo-1-(2-hydroxyphenyl)ethan-1-one

ChemBase ID: 75352
Molecular Formular: C8H7BrO2
Molecular Mass: 215.04398
Monoisotopic Mass: 213.96294146
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)O)CBr
Canonical SMILES:
BrCC(=O)c1ccccc1O
InChI:
InChI=1S/C8H7BrO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,10H,5H2
InChIKey:
SGPKEYSZPHMVNI-UHFFFAOYSA-N

Cite this record

CBID:75352 http://www.chembase.cn/molecule-75352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(2-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(2-hydroxyphenyl)ethanone
Synonyms
2-Bromo-2'-hydroxyacetophenone
2-Bromo-1-(2-hydroxyphenyl)ethan-1-one
2-(Bromoacetyl)phenol
2-Hydroxyphenacyl bromide
2-Bromo-1-(2-hydroxyphenyl)ethanone
2-Bromo-2'-hydroxyacetophenone
2-Hydroxyphenacyl bromide
2-Bromo-2'-hydroxyacetophenone
2-Bromo-2′-hydroxyacetophenone
2-溴-2'-羟基苯乙酮
2-溴-2′-羟基苯乙酮
CAS Number
2491-36-3
MDL Number
MFCD01727570
PubChem SID
24881546
162040270
PubChem CID
200671

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.092807  H Acceptors
H Donor LogD (pH = 5.5) 2.600057 
LogD (pH = 7.4) 2.5915093  Log P 2.600167 
Molar Refractivity 46.1784 cm3 Polarizability 17.466158 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Tetrahydrofuran expand Show data source
Apperance
Off-White Powder expand Show data source
Melting Point
40-42°C expand Show data source
44-48 °C(lit.) expand Show data source
45.5-47.5°C expand Show data source
45-47°C expand Show data source
Storage Warning
Corrosive/Harmful/Lachrymatory/Keep Cold/Store under Argon expand Show data source
RTECS
KM5556400 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3263 expand Show data source
UN3263 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
H314-H318-H302 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3263 8/PG 2 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrCH2COC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 594938 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kumar, S., et al.: J. Med. Chem., 51, 4968 (2008)
  • • Emami, S., et al.: Bioorg. Med. Chem. Lett., 18, 141 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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