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52376-16-6 molecular structure
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4-(acetyloxy)-2-bromophenyl acetate

ChemBase ID: 144830
Molecular Formular: C10H9BrO4
Molecular Mass: 273.08006
Monoisotopic Mass: 271.96842077
SMILES and InChIs

SMILES:
CC(=O)Oc1ccc(c(c1)Br)OC(=O)C
Canonical SMILES:
CC(=O)Oc1ccc(c(c1)Br)OC(=O)C
InChI:
InChI=1S/C10H9BrO4/c1-6(12)14-8-3-4-10(9(11)5-8)15-7(2)13/h3-5H,1-2H3
InChIKey:
XRIFNWOHWJOCQG-UHFFFAOYSA-N

Cite this record

CBID:144830 http://www.chembase.cn/molecule-144830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(acetyloxy)-2-bromophenyl acetate
IUPAC Traditional name
4-(acetyloxy)-2-bromophenyl acetate
Synonyms
1,4-Diacetoxy-2-bromobenzene
1,4-二乙酰氧基-2-溴苯
CAS Number
52376-16-6
MDL Number
MFCD01176170
PubChem SID
162239042
24879771
PubChem CID
3283878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
558753 external link Add to cart Please log in.
Data Source Data ID
PubChem 3283878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9565204  LogD (pH = 7.4) 1.9565204 
Log P 1.9565204  Molar Refractivity 55.9456 cm3
Polarizability 22.180708 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-75 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(H3CCO2)2C6H3Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 558753 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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