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554-00-7 molecular structure
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2,4-dichloroaniline

ChemBase ID: 92880
Molecular Formular: C6H5Cl2N
Molecular Mass: 162.0166
Monoisotopic Mass: 160.97990453
SMILES and InChIs

SMILES:
Nc1c(cc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)N
InChI:
InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChIKey:
KQCMTOWTPBNWDB-UHFFFAOYSA-N

Cite this record

CBID:92880 http://www.chembase.cn/molecule-92880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloroaniline
IUPAC Traditional name
2,4-dichloroaniline
Synonyms
2,4-Dichloroaniline
2,4-Dichloroaniline 99%
2,4-DICHLOROANILINE
2,4-二氯苯胺
CAS Number
554-00-7
EC Number
209-057-8
MDL Number
MFCD00007661
Beilstein Number
386422
PubChem SID
24861759
24861967
24847072
162079578
PubChem CID
11123

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3522773  LogD (pH = 7.4) 2.3524075 
Log P 2.3524091  Molar Refractivity 40.368 cm3
Polarizability 15.231962 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-62 °C(lit.) expand Show data source
59-63°C expand Show data source
60-62°C expand Show data source
60-65 °C expand Show data source
Boiling Point
242°C expand Show data source
245 °C(lit.) expand Show data source
245°C expand Show data source
Flash Point
115 °C expand Show data source
115°C expand Show data source
149°C(300°F) expand Show data source
239 °F expand Show data source
Density
1.567 expand Show data source
Storage Warning
Toxic/Irritant/Light Sensitive expand Show data source
RTECS
BX2600000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3442 expand Show data source
UN3442 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
2 expand Show data source
II expand Show data source
Risk Statements
23/24/25-33-50/53 expand Show data source
R:22 expand Show data source
Safety Statements
28-36/37-45-60-61 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H400-H410 expand Show data source
H301-H311-H331-H373-H410 expand Show data source
GHS Precautionary statements
P260-P301+P310-P361-P302+P352-P405-P501A expand Show data source
P261-P273-P280-P301 + P310-P311-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3442 6.1/PG 2 expand Show data source
Purity
≥95% (GC) expand Show data source
≥97.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2C6H3NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215160 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 35170 external link
Packaging
50 g in glass bottle
Sigma Aldrich - 112151 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - 35829 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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