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68817-71-0 molecular structure
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1-N-(4-chlorophenyl)benzene-1,2-diamine

ChemBase ID: 145988
Molecular Formular: C12H11ClN2
Molecular Mass: 218.68214
Monoisotopic Mass: 218.06107604
SMILES and InChIs

SMILES:
c1ccc(c(c1)N)Nc1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)Nc1ccccc1N
InChI:
InChI=1S/C12H11ClN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2
InChIKey:
WEUBIWJPIRTWDF-UHFFFAOYSA-N

Cite this record

CBID:145988 http://www.chembase.cn/molecule-145988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-(4-chlorophenyl)benzene-1,2-diamine
IUPAC Traditional name
1-N-(4-chlorophenyl)benzene-1,2-diamine
Synonyms
2-Amino-4′-chlorodiphenylamine
N-(4-Chlorophenyl)-1,2-phenylenediamine
(2-aminophenyl)(4-chlorophenyl)amine
2-氨基-4′-氯二苯胺
N-(4-氯苯基)-1,2-苯二胺
CAS Number
68817-71-0
EC Number
272-391-8
MDL Number
MFCD00007686
PubChem SID
162240188
24859670
PubChem CID
522323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 522323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.370108  H Acceptors
H Donor LogD (pH = 5.5) 3.1854842 
LogD (pH = 7.4) 3.1882548  Log P 3.1882904 
Molar Refractivity 64.0494 cm3 Polarizability 24.052414 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-119 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H4NHC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 327522 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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