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35065-86-2 molecular structure
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3-bromophenyl acetate

ChemBase ID: 288188
Molecular Formular: C8H7BrO2
Molecular Mass: 215.04398
Monoisotopic Mass: 213.96294146
SMILES and InChIs

SMILES:
CC(=O)Oc1cccc(Br)c1
Canonical SMILES:
CC(=O)Oc1cccc(c1)Br
InChI:
InChI=1S/C8H7BrO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKey:
CDLTWXBTYNNYLN-UHFFFAOYSA-N

Cite this record

CBID:288188 http://www.chembase.cn/molecule-288188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromophenyl acetate
IUPAC Traditional name
3-bromophenyl acetate
Synonyms
3-Bromophenyl acetate
CAS Number
35065-86-2
MDL Number
MFCD08063242
PubChem SID
180673719
PubChem CID
141946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD168719 Please log in.
Data Source Data ID
PubChem 141946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3492594  LogD (pH = 7.4) 2.3492594 
Log P 2.3492594  Molar Refractivity 44.8132 cm3
Polarizability 17.629183 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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