Home > Compound List > Compound details
858516-23-1 molecular structure
click picture or here to close

N-(4-bromophenyl)-4-methylaniline

ChemBase ID: 293042
Molecular Formular: C13H12BrN
Molecular Mass: 262.14508
Monoisotopic Mass: 261.01531139
SMILES and InChIs

SMILES:
Cc1ccc(Nc2ccc(Br)cc2)cc1
Canonical SMILES:
Cc1ccc(cc1)Nc1ccc(cc1)Br
InChI:
InChI=1S/C13H12BrN/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9,15H,1H3
InChIKey:
BGBUEPYWYDNJQN-UHFFFAOYSA-N

Cite this record

CBID:293042 http://www.chembase.cn/molecule-293042.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromophenyl)-4-methylaniline
IUPAC Traditional name
N-(4-bromophenyl)-4-methylaniline
Synonyms
4-Bromo-N-(p-tolyl)aniline
CAS Number
858516-23-1
MDL Number
MFCD09966039
PubChem SID
180678573
PubChem CID
11959048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241994 Please log in.
Data Source Data ID
PubChem 11959048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.69533  LogD (pH = 7.4) 4.6953454 
Log P 4.6953454  Molar Refractivity 67.2082 cm3
Polarizability 25.497192 Å3 Polar Surface Area 12.03 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle