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627531-47-9 molecular structure
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4-bromo-3-chloro-2-methylaniline

ChemBase ID: 52975
Molecular Formular: C7H7BrClN
Molecular Mass: 220.49418
Monoisotopic Mass: 218.94503891
SMILES and InChIs

SMILES:
Nc1c(c(c(cc1)Br)Cl)C
Canonical SMILES:
Nc1ccc(c(c1C)Cl)Br
InChI:
InChI=1S/C7H7BrClN/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,10H2,1H3
InChIKey:
IAWSZYHMEPZGKK-UHFFFAOYSA-N

Cite this record

CBID:52975 http://www.chembase.cn/molecule-52975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-chloro-2-methylaniline
IUPAC Traditional name
4-bromo-3-chloro-2-methylaniline
Synonyms
4-Bromo-3-chloro-2-methylaniline
6-Amino-3-bromo-2-chlorotoluene
4-Bromo-3-chloro-2-methylaniline 96%
CAS Number
627531-47-9
MDL Number
MFCD07369999
PubChem SID
162057738
PubChem CID
7171911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7171911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0291588  LogD (pH = 7.4) 3.0305212 
Log P 3.0305386  Molar Refractivity 48.2272 cm3
Polarizability 17.989017 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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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