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5348-42-5 molecular structure
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4,5-dichlorobenzene-1,2-diamine

ChemBase ID: 89398
Molecular Formular: C6H6Cl2N2
Molecular Mass: 177.03124
Monoisotopic Mass: 175.99080356
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)Cl)Cl)N
Canonical SMILES:
Nc1cc(Cl)c(cc1N)Cl
InChI:
InChI=1S/C6H6Cl2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
InChIKey:
IWFHBRFJOHTIPU-UHFFFAOYSA-N

Cite this record

CBID:89398 http://www.chembase.cn/molecule-89398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dichlorobenzene-1,2-diamine
IUPAC Traditional name
4,5-dichlorobenzene-1,2-diamine
Synonyms
4,5-Dichloro-1,2-phenylenediamine
4,5-Dichloro-o-phenylenediamine
1,2-Diamino-4,5-dichlorobenzene
4,5-Dichlorophenylene-1,2-diamine
4,5-Dichlorobenzene-1,2-diamine 98%
4,5-Dichloro-o-phenylenediamine
4,5-Dichloro-1,2-benzenediamine
4,5-Dichloro-1,2-diaminobenzene
4,5-Dichloro-o-phenylenediamine
NSC 1577
4,5-Dichloro-phenylenediamine
4,5-dichlorobenzene-1,2-diamine
4,5-DICHLORO-1,2-PHENYLENEDIAMINE
4,5-DICHLORO-o-PHENYLENE-DIAMINE
4,5-二氯邻苯二胺
1,2-二氨基-4,5-二氯苯
4,5-二氯-1,2-苯二胺
CAS Number
5348-42-5
EC Number
226-305-0
MDL Number
MFCD00007723
Beilstein Number
1072811
PubChem SID
162076278
24894087
24862292
PubChem CID
79297

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5224746  LogD (pH = 7.4) 1.5234705 
Log P 1.5234833  Molar Refractivity 45.0684 cm3
Polarizability 16.411676 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
158-164 °C expand Show data source
158-164 °C(lit.) expand Show data source
16 - 18°C expand Show data source
160-162°C expand Show data source
163-165°C expand Show data source
ca 162°C dec. expand Show data source
Hydrophobicity(logP)
1.485 expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Carcinogenic/Harmful/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H311-H302-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (AT) expand Show data source
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Linear Formula
Cl2C6H2(NH2)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215162 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157652 external link
Brown crystals.
Sigma Aldrich - D71607 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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