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30273-47-3 molecular structure
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4-bromo-5-chloro-2-methylaniline

ChemBase ID: 18433
Molecular Formular: C7H7BrClN
Molecular Mass: 220.49418
Monoisotopic Mass: 218.94503891
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)Cl)Br)C
Canonical SMILES:
Nc1cc(Cl)c(cc1C)Br
InChI:
InChI=1S/C7H7BrClN/c1-4-2-5(8)6(9)3-7(4)10/h2-3H,10H2,1H3
InChIKey:
VMYZAFFWRFOHME-UHFFFAOYSA-N

Cite this record

CBID:18433 http://www.chembase.cn/molecule-18433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-chloro-2-methylaniline
IUPAC Traditional name
4-bromo-5-chloro-2-methylaniline
Synonyms
4-Bromo-5-chloro-2-methylaniline
CAS Number
30273-47-3
MDL Number
MFCD07782182
PubChem SID
160981740
PubChem CID
7172026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7172026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0294933  LogD (pH = 7.4) 3.0305254 
Log P 3.0305386  Molar Refractivity 48.2272 cm3
Polarizability 17.986542 Å3 Polar Surface Area 26.02 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
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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