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63818-33-7 molecular structure
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3-bromo-4-tert-butylaniline hydrochloride

ChemBase ID: 797446
Molecular Formular: C10H15BrClN
Molecular Mass: 264.5898
Monoisotopic Mass: 263.00763917
SMILES and InChIs

SMILES:
Cl.Nc1cc(c(cc1)C(C)(C)C)Br
Canonical SMILES:
Nc1ccc(c(c1)Br)C(C)(C)C.Cl
InChI:
InChI=1S/C10H14BrN.ClH/c1-10(2,3)8-5-4-7(12)6-9(8)11;/h4-6H,12H2,1-3H3;1H
InChIKey:
MXKBHIPOOQSROI-UHFFFAOYSA-N

Cite this record

CBID:797446 http://www.chembase.cn/molecule-797446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-tert-butylaniline hydrochloride
IUPAC Traditional name
3-bromo-4-tert-butylaniline hydrochloride
Synonyms
3-BroMo-4-(tert-butyl)aniline hydrochloride
CAS Number
63818-33-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7467 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7467 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.44416  LogD (pH = 7.4) 3.45795 
Log P 3.4581287  Molar Refractivity 57.0471 cm3
Polarizability 21.468662 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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