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81-50-5 molecular structure
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1-amino-4-bromo-2-methyl-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 139069
Molecular Formular: C15H10BrNO2
Molecular Mass: 316.1494
Monoisotopic Mass: 314.98949057
SMILES and InChIs

SMILES:
Cc1cc(c2c(c1N)C(=O)c1ccccc1C2=O)Br
Canonical SMILES:
Brc1cc(C)c(c2c1C(=O)c1ccccc1C2=O)N
InChI:
InChI=1S/C15H10BrNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3
InChIKey:
VIQMJMDPUIBXQO-UHFFFAOYSA-N

Cite this record

CBID:139069 http://www.chembase.cn/molecule-139069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-4-bromo-2-methyl-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
1-amino-4-bromo-2-methylanthracene-9,10-dione
Synonyms
1-Amino-4-bromo-2-methylanthraquinone
1-amino-4-bromo-2-methyl-9,10-dihydroanthracene-9,10-dione
1-氨基-4-溴-2-甲基蒽醌
CAS Number
81-50-5
EC Number
201-355-6
MDL Number
MFCD00001221
PubChem SID
24854820
162233320
PubChem CID
66480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.426817  H Acceptors
H Donor LogD (pH = 5.5) 4.0219345 
LogD (pH = 7.4) 4.021954  Log P 4.021954 
Molar Refractivity 78.5154 cm3 Polarizability 28.965017 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
244 - 246°C expand Show data source
245 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
3.219 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
99% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C15H10BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 246697 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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