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3252-36-6 molecular structure
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5-bromo-4-chloro-1H-indol-3-yl acetate

ChemBase ID: 102928
Molecular Formular: C10H7BrClNO2
Molecular Mass: 288.52508
Monoisotopic Mass: 286.93486815
SMILES and InChIs

SMILES:
CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
Canonical SMILES:
CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
InChI:
InChI=1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3
InChIKey:
WPWLFFMSSOAORQ-UHFFFAOYSA-N

Cite this record

CBID:102928 http://www.chembase.cn/molecule-102928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-chloro-1H-indol-3-yl acetate
IUPAC Traditional name
5-bromo-4-chloro-1H-indol-3-yl acetate
Synonyms
5-BROMO-4-CHLORO-3-INDOLYL ACETATE
5-Bromo-4-chloro-3-indolyl acetate
CAS Number
3252-36-6
MDL Number
MFCD00037932
PubChem SID
24891768
162090215
PubChem CID
65116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.610355  H Acceptors
H Donor LogD (pH = 5.5) 3.052066 
LogD (pH = 7.4) 3.052066  Log P 3.052066 
Molar Refractivity 60.7045 cm3 Polarizability 24.701015 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C 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
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02105642 external link
Esterase histochemical substrate.
Sigma Aldrich - B4377 external link
Caution
Decomposes in storage with development of dark blue-green color.
包装
Sealed ampule.
Substrates
A histochemical substrate for esterase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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