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1052707-24-0 molecular structure
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(1S,2S)-1,2-bis(2-chlorophenyl)ethane-1,2-diamine dihydrochloride

ChemBase ID: 140460
Molecular Formular: C14H16Cl4N2
Molecular Mass: 354.10224
Monoisotopic Mass: 352.00675924
SMILES and InChIs

SMILES:
c1ccc(c(c1)[C@@H]([C@H](c1ccccc1Cl)N)N)Cl.Cl.Cl
Canonical SMILES:
N[C@H]([C@H](c1ccccc1Cl)N)c1ccccc1Cl.Cl.Cl
InChI:
InChI=1S/C14H14Cl2N2.2ClH/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16;;/h1-8,13-14H,17-18H2;2*1H/t13-,14-;;/m0../s1
InChIKey:
YXGVUHANCVCDJJ-AXEKQOJOSA-N

Cite this record

CBID:140460 http://www.chembase.cn/molecule-140460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1,2-bis(2-chlorophenyl)ethane-1,2-diamine dihydrochloride
IUPAC Traditional name
(1S,2S)-1,2-bis(2-chlorophenyl)ethane-1,2-diamine dihydrochloride
Synonyms
(S,S)-1,2-Bis(2-chlorophenyl)-1,2-ethanediamine dihydrochloride
(1S, 2S)-1,2-Bis(2-chlorophenyl)-1,2-ethanediamine dihydrochloride
(1S, 2S)-1,2-Bis(2-chlorophenyl)ethylenediamine dihydrochloride
(S,S)-1,2-双(2-氯苯基)-1,2-乙二胺二盐酸盐
(1S, 2S)-1,2-双(2-氯苯基)-1,2-乙二胺二盐酸盐
(1S, 2S)-1,2-双(2-氯苯基)乙二胺二盐酸盐
CAS Number
1052707-24-0
MDL Number
MFCD09265315
MFCD09836224
PubChem SID
162234704
PubChem CID
57468035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57468035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2874663  LogD (pH = 7.4) 1.8701653 
Log P 3.3541272  Molar Refractivity 76.0438 cm3
Polarizability 30.381645 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-235 °C expand Show data source
Optical Rotation
[α]22/D +31.0°, c = 1 in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95%, ee 99% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C14H14Cl2N2 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 684058 external link
Packaging
1 g in glass bottle
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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