4,5-Dimethyl-o-phenylendiamin

4,5-Dimethyl-1,2-phenylenediamine

HCID 76635CAS 3171-45-7

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Grundinformationen

Standard-SMILES: Cc1cc(N)c(N)cc1C
InChIKey: XSZYBMMYQCYIPC-UHFFFAOYSA-N
Summenformel: C8H12N2
Durchschnittliche Molmasse: 136,19 g/mol
Monoisotopische Masse: 136,10004838

Überblick

RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 4,5-Dimethyl-1,2-phenylenediamine
IUPAC: 4,5-dimethylbenzene-1,2-diamine
Lokaler Name: 4,5-Dimethyl-o-phenylendiamin
Englischer Name: 4,6-Dimethyl-1,2-phenylenediamine
Summenformel: C8H12N2
Molmasse: 136.19

Namen und Synonyme

3171-45-74,5-dimethylbenzene-1,2-diamine4,5-Dimethyl-1,2-phenylenediamine4,5-Dimethyl-o-phenylenediamine1,2-Benzenediamine, 4,5-dimethyl-1OJ9D3R6NHDTXSID1062885NSC-12978DIMPDA4,5-DM-o-PDARefChem:96523DTXCID6038407

Weitere Namen anzeigen

4,5-Dimethyl-ortho-phenylenediamine4,5-DimethyL4-flouro-2-nitro anilineMethylcobalamin Impurity 12-AMINO-4,5-DIMETHYLANILINE4,5-Dimethyl-2-amino-aniline

221-635-14,5-Diamino-o-xylene1,2-diamino-4,5-dimethylbenzene4,5-Dimethyl-1,2-benzenediamineMFCD00007729o-Xylene-4,5-diamine1,2-Dimethyl-4,5-diaminobenzene4,5-Dimethyl-benzene-1,2-diamine

Datenbank-Bezeichner

CAS: 3171-45-7
PubChem CID: 76635
DTXSID: DTXSID1062885
ChEMBL: CHEMBL1229654
UNII: 1OJ9D3R6NH
EC Number: 221-635-1
Nikkaji: J80.656K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 52 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 99,8

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-129 °C (lit.)
Siedepunkt: 279.6 · 279.6±35.0 °C(Predicted)
Dichte: 1.076 · 1.076±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 5.02 · 5.02±0.10(Predicted)
Aggregatzustand: Crystalline Mass, Crystals or Chunks
Farbe: White to yellow to brownish
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
InChIKey: XSZYBMMYQCYIPC-UHFFFAOYSA-N
SMILES: C1(N)=CC(C)=C(C)C=C1N
CAS Datenbank: 3171 · 3171-45-7(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,2-Benzenediamine, 4,5-dimethyl- (3171-45-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.