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3030-06-6 molecular structure
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1-acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate

ChemBase ID: 149023
Molecular Formular: C12H9BrClNO3
Molecular Mass: 330.56176
Monoisotopic Mass: 328.94543283
SMILES and InChIs

SMILES:
CC(=O)n1cc(c2c1ccc(c2Cl)Br)OC(=O)C
Canonical SMILES:
CC(=O)Oc1cn(c2c1c(Cl)c(Br)cc2)C(=O)C
InChI:
InChI=1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3
InChIKey:
DSHQTSIXXYZXGR-UHFFFAOYSA-N

Cite this record

CBID:149023 http://www.chembase.cn/molecule-149023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate
IUPAC Traditional name
1-acetyl-5-bromo-4-chloroindol-3-yl acetate
Synonyms
1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate
5-Bromo-4-chloro-3-indolyl 1,3-diacetate
5-Bromo-4-chloroindoxyl 1,3-diacetate
5-溴-4-氯吲哚酚 1,3-二乙酸酯
5-溴-4-氯-3-吲哚基-1,3-二乙酸酯
1-乙酰基-5-溴-4-氯吲哚-3-乙酸酯
CAS Number
3030-06-6
EC Number
221-200-6
MDL Number
MFCD00040632
Beilstein Number
270885
PubChem SID
162243192
24848376
PubChem CID
76416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3718753  LogD (pH = 7.4) 2.3718753 
Log P 2.3718753  Molar Refractivity 69.9748 cm3
Polarizability 28.476028 Å3 Polar Surface Area 48.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
165-166 °C expand Show data source
165-166°C expand Show data source
165-168 °C(lit.) 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
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C12H9BrClNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 139076 external link
Packaging
1 g in glass bottle
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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