p-Tolylisothiocyanat

p-Tolyl isothiocyanate

HCID 12149CAS 622-59-3

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Grundinformationen

Standard-SMILES: Cc1ccc(N=C=S)cc1
InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N
Summenformel: C8H7NS
Durchschnittliche Molmasse: 149,21 g/mol
Monoisotopische Masse: 149,02992022

Namen und Bezeichner

Bevorzugter Name: p-Tolyl isothiocyanate
IUPAC: 1-isothiocyanato-4-methylbenzene
Lokaler Name: p-Tolylisothiocyanat
Englischer Name: 4-Methylphenyl isothiocyanate
Summenformel: C8H7NS
Molmasse: 149.21

Namen und Synonyme

4-Methylphenyl isothiocyanatep-Tolyl isothiocyanate1-Isothiocyanato-4-methylbenzene4-Tolyl isothiocyanateISOTHIOCYANIC ACID, 4-TOLYL ESTER43U6A59KGVp-Methylphenyl isothiocyanateDTXSID50211240RefChem:169394DTXCID50133731ABQKHKWXTUVKGF-UHFFFAOYSA-NInChI=1/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H

Weitere Namen anzeigen

AKOS BBS-00004440TIMTEC-BB SBB008290p-TolylIsothiocyanate>P-toluene isothiocyanatep-Tolylisothiocyanate,97%p-Tolyl isothiocyanate 97%p-Tolyl isothiocyanate,99%

622-59-34-methylphenylisothiocyanatep-tolylisothiocyanateBenzene, 1-isothiocyanato-4-methyl-4-Tolylisothiocyanate1-isothiocyanato-4-methyl-benzeneIsothiocyanic Acid p-Tolyl EsterIsothiocyanic acid, p-tolyl ester

Datenbank-Bezeichner

CAS: 622-59-3
PubChem CID: 12149
DTXSID: DTXSID50211240
ChEMBL: CHEMBL4648542
UNII: 43U6A59KGV
EC Number: 210-745-5
Nikkaji: J53.659H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 141

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDensity

LogP3.9

Physikochemische Eigenschaften

Schmelzpunkt: 25 · 25-26 °C (lit.)
Siedepunkt: 237 °C · 237 °C (lit.) 62 °C/0.3 mmHg (lit.)
Dichte: 1.1442 · 1.1442 (rough estimate)
Brechungsindex: 20 · n20/D 1.6345(lit.)
Flammpunkt: 107 °C · 107 °C
storage temp.: 30 °C · Store below +30°C.
Aggregatzustand: powder to lump
Farbe: White to Light yellow
Wasserlöslichkeit: MAY DECOMPOSE
BRN: 386032 · 386032
InChI: InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC=C(C)C=C1
CAS Datenbank: 622 · 622-59-3(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-isothiocyanato-4-methyl-(622-59-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (12.8%)

Sicherheitsdaten

F: 10-21
wgk: 3
ridadr: UN 2811 6.1/PG 2
hs_code: 29309090
RTECS-Nr.: NX9500000
risk_code: 36/37/38-42-42/43-23/24/25
hazard_code: Xn,T
safety_code: 22-26-36-45-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendenp-Tolyl isothiocyanate has been used in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It is used as capping agent to cap the N-terminal ends of polypeptide. It is also used as pharmaceutical intermediate.