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6343-72-2 molecular structure
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6-bromonaphthalen-2-yl acetate

ChemBase ID: 153372
Molecular Formular: C12H9BrO2
Molecular Mass: 265.10266
Monoisotopic Mass: 263.97859153
SMILES and InChIs

SMILES:
CC(=O)Oc1ccc2cc(ccc2c1)Br
Canonical SMILES:
CC(=O)Oc1ccc2c(c1)ccc(c2)Br
InChI:
InChI=1S/C12H9BrO2/c1-8(14)15-12-5-3-9-6-11(13)4-2-10(9)7-12/h2-7H,1H3
InChIKey:
IXQUUGRFWVXBEZ-UHFFFAOYSA-N

Cite this record

CBID:153372 http://www.chembase.cn/molecule-153372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromonaphthalen-2-yl acetate
IUPAC Traditional name
6-bromonaphthalen-2-yl acetate
Synonyms
6-Bromo-2-naphthyl acetate
CAS Number
6343-72-2
EC Number
228-740-1
MDL Number
MFCD00037747
PubChem SID
162247511
PubChem CID
80655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 80655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.338736  LogD (pH = 7.4) 3.338736 
Log P 3.338736  Molar Refractivity 61.2634 cm3
Polarizability 24.949472 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Empirical Formula (Hill Notation)
C12H9BrO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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