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849367-49-3 molecular structure
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(3-bromo-4-chlorophenyl)methanamine

ChemBase ID: 292139
Molecular Formular: C7H7BrClN
Molecular Mass: 220.49418
Monoisotopic Mass: 218.94503891
SMILES and InChIs

SMILES:
NCc1ccc(Cl)c(Br)c1
Canonical SMILES:
NCc1ccc(c(c1)Br)Cl
InChI:
InChI=1S/C7H7BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2
InChIKey:
PMDDWYNMBRTBOA-UHFFFAOYSA-N

Cite this record

CBID:292139 http://www.chembase.cn/molecule-292139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromo-4-chlorophenyl)methanamine
IUPAC Traditional name
(3-bromo-4-chlorophenyl)methanamine
Synonyms
(3-Bromo-4-chlorophenyl)methanamine
CAS Number
849367-49-3
MDL Number
MFCD18390315
PubChem SID
180677670
PubChem CID
57813392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239793 Please log in.
Data Source Data ID
PubChem 57813392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.50008625  LogD (pH = 7.4) 0.5490723 
Log P 2.4718115  Molar Refractivity 46.959 cm3
Polarizability 18.402794 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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