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24900-79-6 molecular structure
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3-chloro-4-(4-chlorophenoxy)aniline

ChemBase ID: 20079
Molecular Formular: C12H9Cl2NO
Molecular Mass: 254.11196
Monoisotopic Mass: 253.00611927
SMILES and InChIs

SMILES:
c1(c(cc(N)cc1)Cl)Oc1ccc(Cl)cc1
Canonical SMILES:
Clc1ccc(cc1)Oc1ccc(cc1Cl)N
InChI:
InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
InChIKey:
OQOCWFFSZSSEDS-UHFFFAOYSA-N

Cite this record

CBID:20079 http://www.chembase.cn/molecule-20079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(4-chlorophenoxy)aniline
IUPAC Traditional name
3-chloro-4-(4-chlorophenoxy)aniline
Synonyms
3-Chloro-4-(4-chlorophenoxy)aniline
3-Chloro-4-(4-chlorophenoxy)aniline
3-氯-4-(4-氯苯氧基)苯胺
CAS Number
24900-79-6
EC Number
246-519-8
MDL Number
MFCD00459649
PubChem SID
160983386
24879924
PubChem CID
90644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 90644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.848637  LogD (pH = 7.4) 3.8526452 
Log P 3.8526964  Molar Refractivity 66.6088 cm3
Polarizability 25.551264 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-77 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H3NH2ClOC6H4Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 561274 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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