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7321-27-9 molecular structure
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2-bromoanthracene

ChemBase ID: 70843
Molecular Formular: C14H9Br
Molecular Mass: 257.12526
Monoisotopic Mass: 255.98876229
SMILES and InChIs

SMILES:
c1c(ccc2cc3ccccc3cc12)Br
Canonical SMILES:
Brc1ccc2c(c1)cc1c(c2)cccc1
InChI:
InChI=1S/C14H9Br/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H
InChIKey:
PYXBCVWIECUMDW-UHFFFAOYSA-N

Cite this record

CBID:70843 http://www.chembase.cn/molecule-70843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromoanthracene
IUPAC Traditional name
2-bromoanthracene
Synonyms
2-Bromoanthracene
2-Bromo-anthracene
CAS Number
7321-27-9
MDL Number
MFCD07784002
PubChem SID
162036552
PubChem CID
12346099

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.720952  LogD (pH = 7.4) 4.720952 
Log P 4.720952  Molar Refractivity 66.5812 cm3
Polarizability 27.992828 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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