o-Tolylisocyanat

2-Tolyl isocyanate

HCID 69194CAS 614-68-6

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Grundinformationen

Standard-SMILES: Cc1ccccc1N=C=O
InChIKey: VAYMIYBJLRRIFR-UHFFFAOYSA-N
Summenformel: C8H7NO
Durchschnittliche Molmasse: 133,15 g/mol
Monoisotopische Masse: 133,05276384

Überblick

2-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of toluenes and a member of isocyanates.

Namen und Bezeichner

Bevorzugter Name: 2-Tolyl isocyanate
IUPAC: 1-isocyanato-2-methylbenzene
Lokaler Name: o-Tolylisocyanat
Englischer Name: 2-Methylphenyl isocyanate
Summenformel: C8H7NO
Molmasse: 133.15

Namen und Synonyme

o-Tolyl isocyanate2-Methylphenyl isocyanate1-Isocyanato-2-methylbenzene2-Tolyl isocyanateBenzene, 1-isocyanato-2-methyl-2-methylphenylisocyanate2-toluene isocyanateEINECS 210-389-0AI3-28255DTXSID7052286CHEBI:60099VAYMIYBJLRRIFR-UHFFFAOYSA-

Weitere Namen anzeigen

o-tmio-Tolyl isocyo-Tolyl isocyanao-Tolylcarbonimideo-tolueneisocyanateo-Toluene isocyanateisocyanatedeo-toluene

RefChem:89486DTXCID7030858210-389-0InChI=1/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3Isocyanic acid, o-tolyl ester (7CI,8CI)VAYMIYBJLRRIFR-UHFFFAOYSA-N614-68-6o-tolylisocyanate

Datenbank-Bezeichner

CAS: 614-68-6
PubChem CID: 69194
DTXSID: DTXSID7052286
ChEBI: CHEBI:60099
EC Number: 210-389-0
Nikkaji: J45.638A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 149

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Siedepunkt: 185 °C · 185 °C (lit.)
Dichte: 1.074 g/mL · 1.074 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.535(lit.)
Flammpunkt: 198 °F · 198 °F
Aggregatzustand: Liquid
Farbe: Clear colorless to light yellow
Wasserlöslichkeit: Hydrolyzes in water.
BRN: 507985 · 507985
InChI: 1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKey: VAYMIYBJLRRIFR-UHFFFAOYSA-N
SMILES: Cc1ccccc1N=C=O
CAS Datenbank: 614 · 614-68-6(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-isocyanato-2-methyl-(614-68-6)
EPA chemische Informationen: o-Tolyl isocyanate (614-68-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (77.1%)

Sicherheitsdaten

F: 19-21
wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 2
hs_code: 29299010
RTECS-Nr.: DA3678333
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 23-26-45-36/37/39
hazard_class: 6.1
packing_group: II
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-isocyanato-2-methyl-: INACTIVE

Anwendungen

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