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1211214-30-0 molecular structure
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2-bromo-3,5-dichloroaniline

ChemBase ID: 69032
Molecular Formular: C6H4BrCl2N
Molecular Mass: 240.91266
Monoisotopic Mass: 238.89041649
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)Cl)Cl)Br)N
Canonical SMILES:
Clc1cc(N)c(c(c1)Cl)Br
InChI:
InChI=1S/C6H4BrCl2N/c7-6-4(9)1-3(8)2-5(6)10/h1-2H,10H2
InChIKey:
RPQNMASFJWYHNN-UHFFFAOYSA-N

Cite this record

CBID:69032 http://www.chembase.cn/molecule-69032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3,5-dichloroaniline
IUPAC Traditional name
2-bromo-3,5-dichloroaniline
Synonyms
2-Bromo-3,5-dichlorobenzenamine
CAS Number
1211214-30-0
MDL Number
MFCD09999825
PubChem SID
162034761
PubChem CID
45789979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45789979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1211042  LogD (pH = 7.4) 3.1211612 
Log P 3.121162  Molar Refractivity 47.9908 cm3
Polarizability 18.253805 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
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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