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o-Tolylthioharnstoff

N-(2-Methylphenyl)thiourea

HCID 2787703
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Grundinformationen

CAS
614-78-8
Standard-SMILES
Cc1ccccc1NC(N)=S
InChIKey
ACLZYRNSDLQOIA-UHFFFAOYSA-N
Summenformel
C8H10N2S
Durchschnittliche Molmasse
166,25 g/mol
Monoisotopische Masse
166,05646932

Überblick

Thiourea, (2-methylphenyl)- is a crystalline solid. (EPA, 1998)

Namen und Bezeichner

Bevorzugter Name
N-(2-Methylphenyl)thiourea
IUPAC
(2-methylphenyl)thiourea
Lokaler Name
o-Tolylthioharnstoff
Englischer Name
N-(2-Methylphenyl)thiourea
Summenformel
C8H10N2S
Molmasse
166.24

Namen und Synonyme

o-Tolylthiourea614-78-8(2-Methylphenyl)thioureaN-(2-METHYLPHENYL)THIOUREAN-(o-Tolyl)thiourea1-(2-Methylphenyl)thiourea2-Tolylthiourea1-o-Tolyl-2-thioureaThiourea, (2-methylphenyl)-Urea, 2-thio-1-o-tolyl-Thiourea, 1-(2-tolyl)-HSDB 6399
Weitere Namen anzeigen
AURORA 18706AKOS BBS-00000755ortho-Tolylthioureathiourea,1-(2-tolyl)2-thio-1-o-tolyl-ure2-THIO-1-O-TOLYLUREA
NSC 5786EINECS 210-395-34K71RZN35HThiourea, N-(2-methylphenyl)-AI3-24571NSC-5786DTXSID6060634N-(2-METHYLPHENYL)THIOUREA [HSDB]

Datenbank-Bezeichner

CAS
614-78-8
PubChem CID
2787703
DTXSID
DTXSID6060634
ChEMBL
CHEMBL1088658
UNII
4K71RZN35H
EC Number
210-395-3
Nikkaji
J48.970K

Eigenschaften

Berechnete Struktureigenschaften

XLogP
0,9
Polarare Oberfläche (TPSA)
70,1 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
11
Formalladung
0
Komplexität
147

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Thiourea Compounds
Color/FormNeedles (from dilute ethanol, water)
Solubility · 2 Einträge

> 10% in water

> 10% in ethanol

Melting Point · 2 Einträge

304 to 324 °F (EPA, 1998)

162 °C

Vapor Pressure0.000002 [mm Hg] @25 °C
Physical Description · 2 Einträge

Thiourea, (2-methylphenyl)- is a crystalline solid. (EPA, 1998)

Solid; [HSDB] Powder; [Alfa Aesar MSDS] Colorless odorless solid; [FAHAZMAT]

Physikochemische Eigenschaften

Schmelzpunkt
149 °C · 149 °C
Siedepunkt
275.5 · 275.5±33.0 °C(Predicted)
Dichte
1.1332 · 1.1332 (rough estimate)
Brechungsindex

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (13.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelPoison
Fire HazardsWhen heated to decomposition, it emits very toxic fumes of oxides of nitrogen and sulfur. (EPA, 1998)
Health HazardsThe material is highly toxic if orally ingested. (EPA, 1998)
Hazards SummaryMay cause skin, eye, and respiratory tract irritation; [CAMEO] A skin, eye, nose, and lung irritant; [ToxPlanet: FAHAZMAT] An irritant; [Alfa Aesar MSDS]
Reactive GroupAmides and Imides
Special ReportsUSEPA; Chemical Profile: Thiourea, (2-methylphenyl)- (1985)
Reactivity Profile · 1 Eintrag

When heated to decomposition, it emits very toxic fumes of oxides of nitrogen and sulfur. [EPA, 1998]. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid.

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationThiourea, N-(2-methylphenyl)-: ACTIVE

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

AmmoniumthiocyanatToluidin (o)

Nachgelagerte Produkte

5-Methyl-1,2,4-triazolo[3,4-b]benzo-1,3-thiazol4-Methylbenzothiazol-2-ylamin3-(2-Methylphenyl)-2-thioxoimidazolidin-4-one

Zugehörige Reaktionen

30
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 46048
HRID 46048als Eduktuspto-grants-2013_09
Reaktionsgleichung von HRID 46055
HRID 46055als Eduktuspto-grants-2013_09
Reaktionsgleichung von HRID 46067
HRID 46067als Eduktuspto-grants-2013_09
Reaktionsgleichung von HRID 165788
HRID 165788als ProduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 573871
HRID 573871als Eduktuspto-grants-2015_05
Reaktionsgleichung von HRID 573879
HRID 573879als Eduktuspto-grants-2015_05
Reaktionsgleichung von HRID 573901
HRID 573901als Eduktuspto-grants-2015_05
Reaktionsgleichung von HRID 573910
HRID 573910als Eduktuspto-grants-2015_05
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Neue NotizNeue ReaktionAnfrage stellen
1.55 · 1.5500 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand
powder to crystal
pka
13.14 · 13.14±0.70(Predicted)
Farbe
White to Almost white
BRN
2086802 · 2086802
CAS Datenbank
614 · 614-78-8(CAS DataBase Reference)
NIST chemische Informationen
1 · 1-(2-Methylphenyl)-2-thiourea(614-78-8)
EPA chemische Informationen
(2-Methylphenyl)thiourea (614-78-8)
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
CERCLA Reportable Quantities · 1 Eintrag

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Thiourea, (2-methylphenyl)- is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500/10,000 lbs.

Hazard Classes and CategoriesAcute Tox. 3 (13.3%)

Sicherheit und Schutzausrüstung

Fire Fighting(Non-Specific -- Poisonous Solid, n.o.s.) Wear self-contained (positive pressure if available) breathing apparatus and full protective clothing.
First AidWarning: Effects may be delayed for up to 72 hours. Caution is advised.
Nonfire Spill Response · 1 Eintrag

(Non-Specific -- Poisonous Solid, n.o.s.) Keep unnecessary people away, isolate hazard area and deny entry. Stay upwind and keep out of low areas. Do not touch spilled material, stop leak if you can do so without risk. Absorb small spills with sand or other noncombustible material and place into containers for later disposal. For large spills, dike far ahead of spill for later disposal. (EPA, 1998)

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Protective Action Criteria (PAC) · 3 Einträge

4.5 [mg/m3]

50 [mg/m3]

300 [mg/m3]

Personal Protective Equipment (PPE) · 1 Eintrag

For emergency situations, wear a positive pressure, pressure-demand, full facepiece self-contained breathing apparatus (SCBA) or pressure- demand supplied air respirator with escape SCBA and a fully-encapsulating, chemical resistant suit. (EPA, 1998)

Toxikologische Informationen

Human Toxicity Excerpts · 1 Eintrag

In the manufacture of rubber, irritant contact dermatitis may occur from a variety of acids, alkalies, detergents, and solvents used in the process. Allergic contact dermatitis occurs not infrequently and is almost always due to an organic accelerator or antioxidant. While the list of potential sensitizing accelerators and antioxidants is enormous, common allergens include ... thioureas. /Thioureas/

Regulatorische Informationen

CERCLA Reportable Quantities · 1 Eintrag

Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Thiourea, (2-methylphenyl)- is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 500/10,000 lbs.

Sicherheitsdaten

tsca
TSCA listed
ridadr
2811
hs_code
2930.90.2900
RTECS-Nr.
YU2975000
risk_code
20/21/22-36/37/38
hazard_code
Xn
safety_code
22-26-36/37/39
hazard_class
6.1
packing_group
III
Giftige Stoffe Daten
614-78-8(Hazardous Substances Data)