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CAS No.: | 2227-79-4 |
---|---|
Name: | THIOBENZAMIDE |
Article Data: | 187 |
Molecular Structure: | |
Formula: | C7H7NS |
Molecular Weight: | 137.205 |
Synonyms: | Benzamide,thio- (6CI,7CI,8CI);Aminothiocarbonylbenzene;Benzenethiocarboxamide;Benzothioamide;Thiobenzamide; |
EINECS: | 218-765-6 |
Density: | 1.182 g/cm3 |
Melting Point: | 113-117 °C(lit.) |
Boiling Point: | 245 °C at 760 mmHg |
Flash Point: | 102 °C |
Solubility: | Slightly soluble in water. |
Appearance: | Yellowish-green crystalline powder |
Hazard Symbols: | T |
Risk Codes: | 25 |
Safety: | 45 |
Transport Information: | UN 2811 6.1/PG 3 |
PSA: | 58.11000 |
LogP: | 2.02110 |
Conditions | Yield |
---|---|
With pyridine; diammonium sulfide; triethylamine In water at 50℃; | 100% |
With sodium hydrogensulfide; diethyl amine hydrochloride In 1,4-dioxane; water at 55℃; for 6h; | 98% |
With diisopropyldithiophosphoric acid In methanol at 60℃; for 4h; | 97% |
Conditions | Yield |
---|---|
With alumina-supported P2S5 In tetrahydrofuran at 60℃; for 0.0833333h; Microwave irradiation; | 98% |
With 2,4-{[3-[(CH2)5C8F17]-4-MeO-phenyl]}2-P2S2 2,4-disulfide In tetrahydrofuran for 1.5h; | 97% |
With 2,4-bis(4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyloxy)phenyl)-1,3,2,4-dithiadiphosphetane 2,4-disulfide In tetrahydrofuran at 55℃; for 4h; | 94% |
5-phenyl-3H-1,2,4-dithiazole-3-one
A
hydrogen sulfide
B
benzenecarbothioamide
Conditions | Yield |
---|---|
With carbonic anhydrase from bovine erythrocytes; GLUTATHIONE In aq. phosphate buffer; dimethyl sulfoxide at 20℃; for 4h; pH=7.4; Reagent/catalyst; Enzymatic reaction; | A n/a B 98% |
thiobenzoyl (5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphinan-2-yl) sulfide
benzenecarbothioamide
Conditions | Yield |
---|---|
With pyridine; ammonium hydroxide In benzene Thioacylation; | 95% |
With ammonium hydroxide In benzene | 94.5% |
morpholine
2-thioxo-4-thiazolidinone
benzamide
A
2-morpholin-4-yl-2-thiazole-4(5H)-one
B
benzenecarbothioamide
Conditions | Yield |
---|---|
With MCM-41 mesoporous silica In ethanol; water for 8h; Reagent/catalyst; Solvent; Temperature; Time; Reflux; Green chemistry; | A n/a B 89% |
Conditions | Yield |
---|---|
With ammonium sulfide; trichlorotitanium(IV) trifluoromethanesulfonate; 1-n-butyl-3-methylimidazolim bromide at 80℃; for 1h; Ionic liquid; chemoselective reaction; | 87% |
Multi-step reaction with 3 steps 1: trichlorothiophosphine; water; triethylamine / 70 - 75 °C / Neat (no solvent) 2: trichlorothiophosphine; water; triethylamine / 80 - 85 °C / Neat (no solvent) 3: water / 2.5 h / 80 - 85 °C / Neat (no solvent) View Scheme |
Conditions | Yield |
---|---|
With hydroxylamine hydrochloride; sodium acetate; O,O-Diethyl hydrogen phosphorodithioate In 1,4-dioxane at 80 - 90℃; for 3h; Inert atmosphere; | 85% |
Stage #1: benzaldehyde With ammonia; iodine In water at 20℃; for 0.5h; Green chemistry; Stage #2: With O,O-Diethyl hydrogen phosphorodithioate In water at 90℃; for 2h; Solvent; Temperature; Time; Green chemistry; | 85% |
With sulfur; ammonium acetate In N,N-dimethyl-formamide at 100℃; for 5h; Green chemistry; | 83% |
thiobenzoylhydrazine
A
N,N-diethyl-5-phenyl-1,3,4-thiadiazol-2-amine
B
benzenecarbothioamide
Conditions | Yield |
---|---|
With triethylamine In acetonitrile for 1h; Ambient temperature; | A 78% B 84% |
Conditions | Yield |
---|---|
In acetonitrile Ambient temperature; | A 83% B 53% |
benzonitrile
O,O-Diethyl hydrogen phosphorodithioate
A
N-(O,O-diethylthiophosphoryl)thiobenzamide
B
O,O-diethyl-N-thiobenzoylamidophosphate
C
benzenecarbothioamide
Conditions | Yield |
---|---|
In water at 80℃; for 1.5h; | A 4.2% B 4.1% C 82.5% |
Molecular Structure of BENZENECARBOTHIOAMIDE (2227-79-4):
IUPAC Name: benzenecarbothioamide
Molecular Formula: C7H7NS
Molecular Weight: 137.20218 g/mol
XLogP3: 1.5
H-Bond Donor: 1
H-Bond Acceptor: 0
Canonical SMILES: C1=CC=C(C=C1)C(=S)N
InChI: InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKey: QIOZLISABUUKJY-UHFFFAOYSA-N
Index of Refraction: 1.652
Molar Refractivity: 42.44 cm3
Molar Volume: 116 cm3
Surface Tension: 60.2 dyne/cm
Density: 1.182 g/cm3
Flash Point: 102 °C
Boiling Point: 245 °C at 760 mmHg
Melting Point: 113-117 °C(lit.)
Enthalpy of Vaporization: 48.21 kJ/mol
Vapour Pressure: 0.0294 mmHg at 25 °C
Water Solubility: 4.678e+004 mg/L at 25 °C
BRN: 606021
1. | mnt-mus-orl 180 µmol/kg | MUREAV Mutation Research, 192 (1987),141. | ||
2. | orl-mus LD50:95 mg/kg | THERAP Therapie, 8 (1953),237. | ||
3. | ipr-mus LD50:500 mg/kg | PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN, 11 (1977),1383. |
Reported in EPA TSCA Inventory.
The safety information of BENZENECARBOTHIOAMIDE (2227-79-4):
Hazard Codes: T
Risk Statements: 25
25: Toxic if swallowed
Safety Statements: 45
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: CV5860000
HazardClass: 6.1
PackingGroup: III
Poison by ingestion. Moderately toxic by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
BENZENECARBOTHIOAMIDE (2227-79-4) is yellowish-green crystalline powder with some other names such as Benzamide, thio- ; Benzothiamide ; Benzothioamide ; Phenylthioamide ; thio-benzamid ; Tiobenzamide ; THIOBENZAMIDE ; AKOS BBS-00004779 ,etc. According to its characteristics of molecular structural, it belongs to many categories such as phenyls;organic building blocks;sulfur compounds;thiocarbonyl compounds. Make sure store this product in a tightly closed container in a cool, dry place.