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135-68-2 molecular structure
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4-(4-chlorophenyl)aniline

ChemBase ID: 71246
Molecular Formular: C12H10ClN
Molecular Mass: 203.6675
Monoisotopic Mass: 203.05017701
SMILES and InChIs

SMILES:
c1(c2ccc(N)cc2)ccc(cc1)Cl
Canonical SMILES:
Nc1ccc(cc1)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H10ClN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2
InChIKey:
OREQWMWYRYXCDF-UHFFFAOYSA-N

Cite this record

CBID:71246 http://www.chembase.cn/molecule-71246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenyl)aniline
IUPAC Traditional name
4-amino-4'-chlorodiphenyl
Synonyms
4-Amino-4'-chlorobiphenyl
4'-Chloro-[1,1'-biphenyl]-4-amine
CAS Number
135-68-2
MDL Number
MFCD00477989
PubChem SID
162036836
PubChem CID
8675

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3836968  LogD (pH = 7.4) 3.3954382 
Log P 3.3955898  Molar Refractivity 60.6994 cm3
Polarizability 24.326838 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
Irritant expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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