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| CAS No.: | 1594-56-5 |
|---|---|
| Name: | 2,4-DINITROPHENYL THIOCYANATE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C7H3N3O4S |
| Molecular Weight: | 225.185 |
| Synonyms: | Benzene,2,4-dinitro-1-thiocyanato- (6CI);2,4-Dinitro-1-thiocyanobenzene;2,4-Dinitrophenyl thiocyanate;2,4-Dinitrothiocyanatobenzene;2317W;DNRB;DNTB;Grzybol;NBT;NBT (pesticide);NSC 540;Nirit;Nirit Supra;RDNB;Rhodandinitrobenzol;Rodatox 60; |
| EINECS: | 216-477-5 |
| Density: | 1.629 g/cm3 |
| Melting Point: | 138-140 °C |
| Boiling Point: | 368.35 °C at 760 mmHg |
| Flash Point: | 176.572 °C |
| Hazard Symbols: | R32:Contact with acids liberates very toxic gas.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 32-36/37/38-40 |
| Safety: | 26-36/37/39 |
| PSA: | 140.73000 |
| LogP: | 3.12258 |
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Chemistry
Molecular Structure of 2,4-Dinitrothiocyanatobenzene (CAS NO.1594-56-5):
EINECS: 216-477-5
IUPAC Name: (2,4-Dinitrophenyl) thiocyanate
Molecular Formula: C7H3N3O4S
Molecular Weight: 225.181420 g/mol
XLogP3: 2
H-Bond Donor: 0
H-Bond Acceptor: 5
Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N
InChI: InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChIKey: XQDQRCRASHAZBA-UHFFFAOYSA-N
Index of Refraction: 1.666
Molar Refractivity: 51.4 cm3
Molar Volume: 138.1 cm3
Surface Tension: 84.9 dyne/cm
Density: 1.62 g/cm3
Flash Point: 176.6 °C
Enthalpy of Vaporization: 61.5 kJ/mol
Boiling Point: 368.4 °C at 760 mmHg
Vapour Pressure: 1.28E-05 mmHg at 25 °C
Melting Point: 138-140 °C
Water Solubility: 240.2 mg/L at 25 °C
Sensitive: Moisture
BRN: 1983292
Toxicity Data With Reference
| 1. | mma-sat 50 µg/plate | MUREAV Mutation Research. 40 (1976),19. | ||
| 2. | hma-ofs/sat 450 µg/L | CALEDQ Cancer Letters (Shannon, Ireland). 19 (1983),147. | ||
| 3. | ipr-rat LDLo:30 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 16 (1966),870. | ||
| 4. | orl-mus LD50:2750 mg/kg | FMCHA2 Farm Chemicals Handbook .(Meister Publishing,Willoughy, OH.: )1980,D219. | ||
| 5. | ipr-mus LDLo:30 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 21 (1971),121. | ||
| 6. | orl-gpg LD50:1650 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,62. |
Consensus Reports
EPA Genetic Toxicology Program. Community Right-To-Know List.
Safety Profile
Safety Information of 2,4-Dinitrothiocyanatobenzene (CAS NO.1594-56-5):
Risk Statements: 32-36/37/38-40
R32:Contact with acid liberates very toxic gas
R36/37/38:Irritating to eyes, respiratory system and skin
R40:Limited evidence of a carcinogenic effect
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RTECS: XK9450000
PackingGroup: III
Poison by intraperitoneal route. Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx, CN−, and SOx. See also CYANIDE.
Specification
2,4-Dinitrothiocyanatobenzene is known as 2,4-Dinitro-1-thiocyanobenzene ; 2,4-Dinitro-rhodanbenzol ; 2,4-Dinitro-rhodanbenzol [German] ; 2,4-Dinitrofenylthiokyanat ; 2,4-Dinitrofenylthiokyanat [Czech] ; 2,4-Dinitrophenyl thiocyanate ; 2,4-Dinitrothiocyanatebenzene ; 2,4-Dinitrothiocyanobenzene ; 2317-W ; 4-06-00-01760 (Beilstein Handbook Reference) ; AI3-18662 ; CCRIS 3142 ; Caswell No. 392C ; DNRB ; DNTB ; EPA Pesticide Chemical Code 392400 ; Gryzbol ; Grzybol ; NBT (pesticide) ; NSC 540 ; Nirit ; Nirit Supra ; Nitrite ; RDNB ; Rhodandinitrobenzol ; Rodatox 60 ; Tri-Rodazene ; Trirodazeen ; 2,4-Dinitrophenyl thiocyanate ; 2,4-Dinitrophenylthiocyanate ; Thiocyanic acid, 2,4-dinitrophenyl ester with CAS Registry Number of 1594-56-5.