3,4-Dimethylphenyl isocyanate

HCID 4389663

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Grundinformationen

CAS: 51163-27-0
Standard-SMILES: Cc1ccc(N=C=O)cc1C
InChIKey: AYCDBMRVKSXYKW-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Überblick

3,4-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4. It has a role as a hapten.

Namen und Bezeichner

Bevorzugter Name: 3,4-Dimethylphenyl isocyanate
IUPAC: 4-isocyanato-1,2-dimethylbenzene
Englischer Name: 3,4-DIMETHYLPHENYL ISOCYANATE
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

3,4-Dimethylphenyl isocyanate4-isocyanato-1,2-dimethylbenzene3,4-dimethylphenylisocyanate3,4-dimethyl phenylisocyanateCHEBI:60098DTXSID50402752RefChem:91222DTXCID80353607625-597-051163-27-0MFCD000138673,4-dimethyl phenyl isocyanate

Weitere Namen anzeigen

3,4-Dimethylphenylisocyanate-97%Benzene, 4-isocyanato-1,2-dimethyl-

1-isocyanato-3,4-dimethyl-benzene4-isocyanato-1,2-dimethyl-benzeneBBL037753STK504576E781633,4-dimethylbenzenisocyanateF1945-0009Q27127076

Datenbank-Bezeichner

CAS: 51163-27-0
PubChem CID: 4389663
DTXSID: DTXSID50402752
ChEBI: CHEBI:60098
EC Number: 625-597-0
Nikkaji: J410.666K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Siedepunkt: 85 °C2 · 85 °C2 mm Hg(lit.)
Dichte: 1.051 g/mL · 1.051 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.536(lit.)
Flammpunkt: 198 °F · 198 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
Wasserlöslichkeit: Hydrolyzes in water.
BRN: 775149 · 775149
CAS Datenbank: 51163 · 51163-27-0

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.