m-Tolylisocyanat

m-Tolyl isocyanate

HCID 69303CAS 621-29-4

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Grundinformationen

Standard-SMILES: Cc1cccc(N=C=O)c1
InChIKey: CPPGZWWUPFWALU-UHFFFAOYSA-N
Summenformel: C8H7NO
Durchschnittliche Molmasse: 133,15 g/mol
Monoisotopische Masse: 133,05276384

Namen und Bezeichner

Bevorzugter Name: m-Tolyl isocyanate
IUPAC: 1-isocyanato-3-methylbenzene
Lokaler Name: m-Tolylisocyanat
Englischer Name: m-Tolyl isocyanate
Summenformel: C8H7NO
Molmasse: 133.15

Namen und Synonyme

m-Tolyl isocyanate621-29-41-Isocyanato-3-methylbenzeneBenzene, 1-isocyanato-3-methyl-3-Methylphenyl isocyanatem-Isocyanatotoluene3-Tolyl isocyanatem-Methylphenyl isocyanateQR6QV3EC23EINECS 210-676-0AI3-28254DTXSID9060732

Weitere Namen anzeigen

M-TOLYISOCYANATEm-Tolyl isocyatem-TolylcarbonimideM-TOLUENEISOCYANATE3-Isocyanatotoluene

EC 210-676-0RefChem:800402DTXCID9043227210-676-0Meta-Tolyl IsocyanateMFCD00002021Isocyanic Acid m-Tolyl Esterm-Tolylisocyanate

Datenbank-Bezeichner

CAS: 621-29-4
PubChem CID: 69303
DTXSID: DTXSID9060732
UNII: QR6QV3EC23
EC Number: 210-676-0
Nikkaji: J45.637C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
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

Physikochemische Eigenschaften

Siedepunkt: 75 · 75-76 °C12 mm Hg(lit.)
Dichte: 1.033 g/mL · 1.033 g/mL at 25 °C(lit.)
Dampfdruck: 56.3 Pa · 56.3Pa at 25℃
Brechungsindex: 20 · n20/D 1.5305(lit.)
Flammpunkt: 150 °F · 150 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Yellow to Orange
Wasserlöslichkeit: 10 g/L · 10g/L at 20℃
BRN: 386149 · 386149
InChI: 1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey: CPPGZWWUPFWALU-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)N=C=O
LogP: 1.4 · 1.4
CAS Datenbank: 621 · 621-29-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-isocyanato-3-methyl-(621-29-4)
EPA chemische Informationen: 1 · Benzene, 1-isocyanato-3-methyl- (621-29-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (40.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 74 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 04-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11063

Hazard Classes and CategoriesSkin Corr. 1C (40.5%)

Sicherheitsdaten

F: 10-21
wgk: 2
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 2
hs_code: 29291090
RTECS-Nr.: CZ6315000
risk_code: 26-36/37/38-42
hazard_code: T+
safety_code: 23-26-36/37/39-45
hazard_class: 6.1
packing_group: II
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 1 InhalationEye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-isocyanato-3-methyl-: INACTIVE

Anwendungen

Verwendenm-Tolyl isocyanate was used as reagent during the synthesis of C5-cyclohexyl analog of the cholecystokinin type-B receptor antagonist L-365,260.