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HCID 69194Erstellt: 27. Oktober 2026

o-Tolylisocyanat

1-Isocyanato-2-methylbenzene · o-tmi · o-Tolyl isocy · o-Tolyl isocyana · 2-TOLYL ISOCYANATE · O-TOLYL ISOCYANATE · o-Tolylcarbonimide · o-tolueneisocyanate

https://huagongshe.com/de/chemical/69194

Molekülstruktur von o-Tolylisocyanat

Identifikatoren & physikalische Daten

CAS No.614-68-6
SummenformelC8H7NO
Durchschnittliche Molmasse133,15 g/mol
Monoisotopische Masse133,05276384 g/mol
SMILESCc1ccccc1N=C=O
InChIKeyVAYMIYBJLRRIFR-UHFFFAOYSA-N
PubChem CID69194
ChEBICHEBI:60099
EC No.210-389-0
DTXSIDDTXSID7052286
Lokaler Nameo-Tolylisocyanat

Chemische & physikalische Eigenschaften

XLogP3,1
Polarare Oberfläche (TPSA)29,4
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen1
Schwere Atome10
Formalladung0
Komplexität149
SpringerMaterials PropertiesChemical shift
Siedepunkt185 °C (lit.)
Dichte1.074 g/mL at 25 °C (lit.)
Brechungsindexn20/D 1.535(lit.)
Flammpunkt198 °F
AggregatzustandLiquid
FarbeClear colorless to light yellow
LöslichkeitHydrolyzes in water.
BRN507985
InChI1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKeyVAYMIYBJLRRIFR-UHFFFAOYSA-N
SMILESCc1ccccc1N=C=O
CAS Datenbank614-68-6(CAS DataBase Reference)
NIST chemische InformationenBenzene, 1-isocyanato-2-methyl-(614-68-6)
EPA chemische Informationeno-Tolyl isocyanate (614-68-6)

Sicherheit & Vorschriften

GHS-EinstufungDangerH302 (77.1%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 109 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and CategoriesAcute Tox. 4 (77.1%)
F19-21
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 2206 6.1/PG 2
Zollcode29299010
RTECS-Nr.DA3678333
R-Sätze (R)20/21/22-36/37/38-42
GefahrensymboleXn,Xi
hazard_noteIrritant
Sicherheitshinweise (S)23-26-45-36/37/39
Gefahrenklasse6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
VerpackungsgruppeII
Lagerklasse10 - Combustible liquids

Anwendungen & Verwendung

Verwenden

o-Tolyl Isocyanate is a reagent used in the synthesis of beta-lactams with a 4-alkylidene side chain attached which displays antibacterial activity.