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Molecule
ID:69650
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₆H₅Cl₂N
Molecular Mass
162.0166
Exact Mass
160.97990453
Charge
0
InChI
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKey
SDYWXFYBZPNOFX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)Cl
Isomeric Smiles
Nc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3515804
LogD (pH = 7.4)
2.3523989
Log P
2.3524091
Molar Refractivity
40.368
Polarizability
15.256393
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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Quote
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
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IUPAC name
•
IUPAC Traditional name
•
Synonyms
Registration numbers
Properties
•
Product Information
•
Safety Information
•
Physical Property
Related Proteins
Molecular Spectra
Molecule Details
•
MP Biomedicals
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR4252
MP Biomedicals
05205143
InterBioScreen
BB_SC-6803
Sigma Aldrich
437778
35210
35827
TRC
D431800
Chemik
CHB80081
Matrix Scientific
075145
Bide Pharmatech
BD81732
Alfa Aesar
A15199
A&J Pharmtech
AJA-O6116
Academic Data
PubChem
7257
Names and Identifiers
IUPAC name
3,4-dichloroaniline
IUPAC Traditional name
3,4-dichloroaniline
Synonyms
3,4-Dichloroaniline
3,4-二氯苯胺
3,4-Dichloroaniline
NSC 247
3,4-Dichlorobenzenamine
DCA
m,p-Dichloroaniline
LY 004892
4,5-Dichloroaniline
3,4-Dichlorophenylamine
4-Amino-1,2-dichlorobenzene
Registration numbers
MDL Number
MFCD00007768
EC Number
202-448-4
Beilstein Number
636837
CAS Number
95-76-1
PubChem SID
24867396
162035376
24861773
24861965
Merck Index
143054
PubChem CID
7257
Molecule Details
MP Biomedicals
05205143
MP Biomedicals Rare Chemical collection
Sigma Aldrich
437778
Packaging
1 kg in glass bottle
5, 250 g in glass bottle
35827
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
EC Number
•
Beilstein Number
•
CAS Number
•
PubChem SID
•
Merck Index
•
PubChem CID
Properties
Product Information
Purity
95+%
Source
98%
Source
≥97.0% (GC)
Source
Certificate of Analysis
Download link
Source
Download link
Source
Linear Formula
Cl2C6H3NH2
Source
technical
Source
PESTANAL®, analytical standard
Source
Safety Information
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Physical Property
69-73°C
Source
71°C
Source
69-71 °C(lit.)
Source
70-73°C
Source
272°C
Source
272 °C(lit.)
Source
272°C
Source
Source
Download link
Source
Storage Warning
IRRITANT
Source
Toxic/Corrosive/Light Sensitive/Keep Cold
Source
TSCA Listed
false
Source
是
Source
European Hazard Symbols
Harmful (Xn)
Source
Nature polluting (N)
Toxic (T)
RTECS
BX2625000
Source
Risk Statements
R:
22
-
36
Source
23/24/25
-
41
-
43
-
50/53
Source
Safety Statements
S:
26
-
36/37/39
Source
26
-
36/37/39
-
45
-
60
-
61
Source
GHS Precautionary statements
P261
-
P273
-
P280
-
P301+P310
-
P305+P351+P338
-
P311
Source
P260
-
P304+P340
-
P305+P351+P338
-
P320
-
P330
-
P361
-
P405
-P501A
Source
GHS Signal Word
Danger
Source
Packing Group
2
Source
II
Source
GHS Hazard statements
H301
-
H311
-
H317
-
H318
-
H331
-
H410
Source
H310
-
H330
-
H302
-
H317
-
H318
-
H400
-
H410
Source
RID/ADR
UN 3442 6.1/PG 2
Source
Hazard Class
6.1
Source
UN Number
3442
Source
UN3442
Source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
German water hazard class
3
Source
135°C
Source
275 °F
Source
135 °C
Source
135°C(275°F)
Source
Grade
MSDS Link
Melting Point
Boiling Point
Flash Point
Source
Source
Source
Source