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112970-44-2 molecular structure
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2-bromo-3-methoxyaniline

ChemBase ID: 294211
Molecular Formular: C7H8BrNO
Molecular Mass: 202.04852
Monoisotopic Mass: 200.97892588
SMILES and InChIs

SMILES:
Nc1cccc(OC)c1Br
Canonical SMILES:
COc1cccc(c1Br)N
InChI:
InChI=1S/C7H8BrNO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,9H2,1H3
InChIKey:
TUNIZJPEKHLBPR-UHFFFAOYSA-N

Cite this record

CBID:294211 http://www.chembase.cn/molecule-294211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3-methoxyaniline
IUPAC Traditional name
2-bromo-3-methoxyaniline
Synonyms
2-Bromo-3-methoxyaniline
CAS Number
112970-44-2
MDL Number
MFCD07787450
PubChem SID
180679742
PubChem CID
10910575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD71573 Please log in.
Data Source Data ID
PubChem 10910575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.754554  LogD (pH = 7.4) 1.7553905 
Log P 1.7554013  Molar Refractivity 44.8444 cm3
Polarizability 16.838146 Å3 Polar Surface Area 35.25 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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