-
Name
4'-FLUORO-4-(8-FLUORO-1,3,4,5-TETRAHYDRO-2H-PYRIDOó4,3-B]INDOL-2-YL)BUTYROPHENONEHCL,99%
- EINECS
- CAS No. 31540-62-2
- Density g/cm3
- Solubility
- Melting Point 212-214oC
- Formula C21H20 F2 N2 O . Cl H
- Boiling Point 535°Cat760mmHg
- Molecular Weight 390.89
- Flash Point 277.4°C
- Transport Information
- Appearance
- Safety Poison by intramuscular, ingestion, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl, NOx, and F−.
- Risk Codes R22
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Molecular Structure
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Hazard Symbols
Xn
- Synonyms 1-Butanone,1-(4-fluorophenyl)-4-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-,monohydrochloride (9CI); Butyrophenone,4'-fluoro-4-(8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)-,monohydrochloride (8CI); 2H-Pyrido[4,3-b]indole, 1-butanone deriv.;4'-Fluoro-4-(8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl)butyrophenonemonohydrochloride; A 30360
- PSA 36.10000
- LogP 5.20720
4'-Fluoro-4-(8-fluoro-2,3,4,5-tetra-hydro-1H-pyrido(4,3-b)indol-2-yl)butyrophenone hydrochloride Chemical Properties
Molecule structure of 4'-Fluoro-4-(8-fluoro-2,3,4,5-tetra-hydro-1H-pyrido(4,3-b)indol-2-yl)butyrophenone hydrochloride (CAS NO.31540-62-2) :
IUPAC Name: 1-(4-fluorophenyl)-4-(8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)butan-1-one chloride
Molecular Weight: 390.854046 g/mol
Molecular Formula: C21H21ClF2N2O
Boiling Point: 535 °C at 760 mmHg
Flash Point: 277.4 °C
Enthalpy of Vaporization: 81.14 kJ/mol
Vapour Pressure: 1.6E-11 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 5
Tautomer Count: 2
Exact Mass: 390.131047
MonoIsotopic Mass: 390.131047
Topological Polar Surface Area: 37.3
Heavy Atom Count: 27
Complexity: 494
Canonical SMILES: C1C[NH+](CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F.[Cl-]
InChI: InChI=1S/C21H20F2N2O.ClH/c22-15-5-3-14(4-6-15)21(26)2-1-10-25-11-9-20-18(13-25)17-12-16(23)7-8-19(17)24-20;/h3-8,12,24H,1-2,9-11,13H2;1H
InChIKey of 4'-Fluoro-4-(8-fluoro-2,3,4,5-tetra-hydro-1H-pyrido(4,3-b)indol-2-yl)butyrophenone hydrochloride (CAS NO.31540-62-2) : LGNFRLBPCVLGOB-UHFFFAOYSA-N
4'-Fluoro-4-(8-fluoro-2,3,4,5-tetra-hydro-1H-pyrido(4,3-b)indol-2-yl)butyrophenone hydrochloride Toxicity Data With Reference
| 1. | ims-rat LD50:76 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 190 (1971),124. | ||
| 2. | orl-mus LD50:335 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 190 (1971),124. | ||
| 3. | ivn-mus LD50:47 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 190 (1971),124. | ||
| 4. | ims-mus LD50:112 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 190 (1971),124. |
4'-Fluoro-4-(8-fluoro-2,3,4,5-tetra-hydro-1H-pyrido(4,3-b)indol-2-yl)butyrophenone hydrochloride Safety Profile
Poison by intramuscular, ingestion, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl, NOx, and F−.
4'-Fluoro-4-(8-fluoro-2,3,4,5-tetra-hydro-1H-pyrido(4,3-b)indol-2-yl)butyrophenone hydrochloride Specification
4'-Fluoro-4-(8-fluoro-2,3,4,5-tetra-hydro-1H-pyrido(4,3-b)indol-2-yl)butyrophenone hydrochloride (CAS NO.31540-62-2) is also called 4'-Fluoro-4-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyrophenone hydrochloride ; Abbott-30360 ; Butyrophenone,4'-fluoro-4-(8-fluoro-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indol-2;-yl)-hydrochloride ; 4'-Fluoro-4-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyrophenonehcl ; 4'-Fluoro-4-(8-fluoro-1,3,4,5,-tetrahydro-2h-pyrido4,3-bindol-2-yl)butyrophenon.hcl ; 4'-Fluoro-4-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyrophenone hydrochl .
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