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| CAS No.: | 62778-12-5 |
|---|---|
| Name: | N,N-Dimethyl-1,4-phenylenediamine oxalate |
| Molecular Structure: | |
|
|
| Formula: | 2(C8H12N2).C2H2O4 |
| Molecular Weight: | 362.42 |
| Synonyms: | N,N-Dimethyl-p-phenylenediamine hemioxalate salt |
| EINECS: | 263-723-2 |
| Density: | 1.2485 (rough estimate) |
| Melting Point: | 200 ºC |
| Boiling Point: | 262°C at 760 mmHg |
| Flash Point: | 88.6°C |
| Appearance: | grey or beige to brownish powder and chunks |
| Hazard Symbols: |
|
| Risk Codes: | R23/24/25;R36/37/38 |
| Transport Information: | UN 2811 |
| PSA: | 178.46000 |
| LogP: | 0.22720 |
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Chemistry
Molecule structure of N,N-Dimethyl-1,4-phenylenediamine oxalate (CAS NO.62778-12-5):
IUPAC Name: 4-N,4-N-Dimethylbenzene-1,4-diamine; oxalic acid
Molecular Weight: 362.42344 [g/mol]
Molecular Formula: C18H26N4O4
Flash Point: 88.6 °C
Enthalpy of Vaporization: 49.98 kJ/mol
Boiling Point: 262 °C at 760 mmHg
Vapour Pressure: 0.0112 mmHg at 25 °C
H-Bond Donor: 4
H-Bond Acceptor: 8
Rotatable Bond Count: 3
Exact Mass: 362.195405
MonoIsotopic Mass: 362.195405
Topological Polar Surface Area: 133
Heavy Atom Count: 26
Canonical SMILES: CN(C)C1=CC=C(C=C1)N.CN(C)C1=CC=C(C=C1)N.C(=O)(C(=O)O)O
InChI: InChI=1S/2C8H12N2.C2H2O4/c2*1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h2*3-6H,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKey: MNUINXKPLPIOEF-UHFFFAOYSA-N
EINECS: 263-723-2
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 25mg/kg (25mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: OTHER CHANGES | National Technical Information Service. Vol. OTS0540932, |
| rat | LDLo | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0540932, |
Safety Profile
Hazard Codes: 
T+, 
T
Risk Statements: 20/21-28-36/37/38-43-23/24/25
R20/21:Harmful by inhalation and in contact with skin.
R28:Very toxic if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
R43:May cause sensitization by skin contact.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 2
WGK Germany: 3
RTECS: CZ1586550
HazardClass: 6.1(a)
PackingGroup: II
Specification
N,N-Dimethyl-1,4-phenylenediamine oxalate (CAS NO.62778-12-5) is also named as 1,4-Benzenediamine, N,N-dimethyl-, ethanedioate (2:1) ; 1,4-Benzenediamine, N1,N1-dimethyl-, ethanedioate (2:1) ; Bis((p-aminophenyl)dimethylammonium) oxalate . N,N-Dimethyl-1,4-phenylenediamine oxalate (CAS NO.62778-12-5) is grey or beige to brownish powder and chunks.