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64128-11-6 molecular structure
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ethyl 4-bromobenzene-1-carboximidate

ChemBase ID: 180549
Molecular Formular: C9H10BrNO
Molecular Mass: 228.0858
Monoisotopic Mass: 226.99457595
SMILES and InChIs

SMILES:
C(=N)(c1ccc(cc1)Br)OCC
Canonical SMILES:
CCOC(=N)c1ccc(cc1)Br
InChI:
InChI=1S/C9H10BrNO/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,11H,2H2,1H3
InChIKey:
SKFQJMAGPTUFEW-UHFFFAOYSA-N

Cite this record

CBID:180549 http://www.chembase.cn/molecule-180549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-bromobenzene-1-carboximidate
IUPAC Traditional name
ethyl 4-bromobenzenecarboximidate
Synonyms
Ethyl 4-bromobenzimidate
CAS Number
64128-11-6
PubChem SID
164236459
PubChem CID
10466301

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 10466301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4918113  LogD (pH = 7.4) 3.0663357 
Log P 3.0818782  Molar Refractivity 63.1956 cm3
Polarizability 20.03826 Å3 Polar Surface Area 33.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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